Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

Veal, Tim D.; Scanlon, David O.; Kostecki, Robert; Arca, Elisabetta

doi:10.1088/2515-7655/abebc9

Title: Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

Journal Article · Thu Mar 25 00:00:00 EDT 2021 · JPhys Energy

DOI:https://doi.org/10.1088/2515-7655/abebc9· OSTI ID:1835335

; Scanlon, David O.; Kostecki, Robert;

Abstract The expectation to progress towards Terawatts production by solar technologies requires continuous development of new materials to improve efficiency and lower the cost of devices beyond what is currently available at industrial level. At the same time, the turnaround time to make the investment worthwhile is progressively shrinking. Whereas traditional absorbers have developed in a timeframe spanning decades, there is an expectation that emerging materials will be converted into industrially relevant reality in a much shorter timeframe. Thus, it becomes necessary to develop new approaches and techniques that could accelerate decision-making steps on whether further research on a material is worth pursuing or not. In this review, we will provide an overview of the photoemission characterization methods and theoretical approaches that have been developed in the past decades to accelerate the transfer of emerging solar absorbers into efficient devices.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: 34324; AC02-05CH11231

OSTI ID:: 1835335

Alternate ID(s):: OSTI ID: 1798807

Journal Information:: JPhys Energy, Journal Name: JPhys Energy Vol. 3 Journal Issue: 3; ISSN 2515-7655

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (190)

Perovskite Solar Cells on the Way to Their Radiative Efficiency Limit - Insights Into a Success Story of High Open-Circuit Voltage and Low Recombination Tress, Wolfgang Advanced Energy Materials, Vol. 7, Issue 14 https://doi.org/10.1002/aenm.201602358	journal	March 2017
Prediction of Electron Energies in Metal Oxides Walsh, Aron; Butler, Keith T. Accounts of Chemical Research, Vol. 47, Issue 2 https://doi.org/10.1021/ar400115x	journal	September 2013
Toward GW/year of CIGS production within the next decade Dhere, Neelkanth G. Solar Energy Materials and Solar Cells, Vol. 91, Issue 15-16 https://doi.org/10.1016/j.solmat.2007.04.003	journal	September 2007
Practical doping principles Zunger, Alex Applied Physics Letters, Vol. 83, Issue 1 https://doi.org/10.1063/1.1584074	journal	July 2003
Design of nitride semiconductors for solar energy conversion Zakutayev, Andriy Journal of Materials Chemistry A, Vol. 4, Issue 18 https://doi.org/10.1039/C5TA09446A	journal	January 2016
Point defect engineering in thin-film solar cells Park, Ji Sang; Kim, Sunghyun; Xie, Zijuan Nature Reviews Materials, Vol. 3, Issue 7 https://doi.org/10.1038/s41578-018-0026-7	journal	June 2018
Electronic Chemical Potentials of Porous Metal–Organic Frameworks Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron Journal of the American Chemical Society, Vol. 136, Issue 7 https://doi.org/10.1021/ja4110073	journal	February 2014
Halide Perovskites: Is It All about the Interfaces? Schulz, Philip; Cahen, David; Kahn, Antoine Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00558	journal	March 2019
A simple approach to heterojunctions Tejedor, C.; Flores, F. Journal of Physics C: Solid State Physics, Vol. 11, Issue 1 https://doi.org/10.1088/0022-3719/11/1/005	journal	January 1977
Efficiency enhancement using a Zn ₁₋ _x Ge _x -O thin film as an n-type window layer in Cu ₂ O-based heterojunction solar cells Minami, Tadatsugu; Nishi, Yuki; Miyata, Toshihiro Applied Physics Express, Vol. 9, Issue 5 https://doi.org/10.7567/APEX.9.052301	journal	April 2016
Germanium-Gallium Arsenide Heterojunctions [Letter to the Editor] Anderson, R. L. IBM Journal of Research and Development, Vol. 4, Issue 3 https://doi.org/10.1147/rd.43.0283	journal	July 1960
Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells Yosipof, Abraham; Nahum, Oren E.; Anderson, Assaf Y. Molecular Informatics, Vol. 34, Issue 6-7 https://doi.org/10.1002/minf.201400174	journal	March 2015
Instilling defect tolerance in new compounds Walsh, Aron; Zunger, Alex Nature Materials, Vol. 16, Issue 10 https://doi.org/10.1038/nmat4973	journal	September 2017
Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study Endres, James; Egger, David A.; Kulbak, Michael The Journal of Physical Chemistry Letters, Vol. 7, Issue 14 https://doi.org/10.1021/acs.jpclett.6b00946	journal	June 2016
Direct observation of the energetics at a semiconductor/liquid junction by operando X-ray photoelectron spectroscopy Lichterman, Michael F.; Hu, Shu; Richter, Matthias H. Energy & Environmental Science, Vol. 8, Issue 8 https://doi.org/10.1039/C5EE01014D	journal	January 2015
Halide perovskite materials for solar cells: a theoretical review Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo Journal of Materials Chemistry A, Vol. 3, Issue 17 https://doi.org/10.1039/C4TA05033A	journal	January 2015
Electron scattering mechanisms in polycrystalline sputtered zinc tin oxynitride thin films Hamilton, Dylan C.; Arca, Elisabetta; Pan, Jie Journal of Applied Physics, Vol. 126, Issue 3 https://doi.org/10.1063/1.5087408	journal	July 2019
Accelerated Development of Perovskite-Inspired Materials via High-Throughput Synthesis and Machine-Learning Diagnosis Sun, Shijing; Hartono, Noor T. P.; Ren, Zekun D. Joule, Vol. 3, Issue 6 https://doi.org/10.1016/j.joule.2019.05.014	journal	June 2019
Direct Mapping of Band Positions in Doped and Undoped Hematite during Photoelectrochemical Water Splitting Shavorskiy, Andrey; Ye, Xiaofei; Karslıoğlu, Osman The Journal of Physical Chemistry Letters, Vol. 8, Issue 22 https://doi.org/10.1021/acs.jpclett.7b02548	journal	November 2017
Deep impurities in semiconductors. I. Evanescent states and complex band structure Inkson, J. C. Journal of Physics C: Solid State Physics, Vol. 13, Issue 3 https://doi.org/10.1088/0022-3719/13/3/012	journal	January 1980
On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system Travis, W.; Glover, E. N. K.; Bronstein, H. Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C5SC04845A	journal	January 2016
Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan Physical Review Applied, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevApplied.8.024032	journal	August 2017
Interface stoichiometry control to improve device voltage and modify band alignment in ZnO/Cu ₂ O heterojunction solar cells Wilson, Samantha S.; Bosco, Jeffrey P.; Tolstova, Yulia Energy Environ. Sci., Vol. 7, Issue 11 https://doi.org/10.1039/C4EE01956C	journal	January 2014
Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI Ganose, Alex M.; Matsumoto, Saya; Buckeridge, John Chemistry of Materials, Vol. 30, Issue 11 https://doi.org/10.1021/acs.chemmater.8b01135	journal	May 2018
Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M. APL Materials, Vol. 4, Issue 9 https://doi.org/10.1063/1.4955028	journal	September 2016
Inverse design in search of materials with target functionalities Zunger, Alex Nature Reviews Chemistry, Vol. 2, Issue 4 https://doi.org/10.1038/s41570-018-0121	journal	March 2018
Quasiparticle Self-Consistent $G W$ Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevLett.96.226402	journal	June 2006
Lab-based ambient pressure X-ray photoelectron spectroscopy from past to present Arble, Chris; Jia, Meng; Newberg, John T. Surface Science Reports, Vol. 73, Issue 2 https://doi.org/10.1016/j.surfrep.2018.02.002	journal	May 2018
9.2%-efficient core-shell structured antimony selenide nanorod array solar cells Li, Zhiqiang; Liang, Xiaoyang; Li, Gang Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-07903-6	journal	January 2019
Thin films of copper antimony sulfide: A photovoltaic absorber material Ornelas-Acosta, R. E.; Shaji, S.; Avellaneda, D. Materials Research Bulletin, Vol. 61 https://doi.org/10.1016/j.materresbull.2014.10.027	journal	January 2015
Overcoming the doping bottleneck in semiconductors Wei, Su-Huai Computational Materials Science, Vol. 30, Issue 3-4 https://doi.org/10.1016/j.commatsci.2004.02.024	journal	August 2004
Band lineup of layered semiconductor heterointerfaces prepared by van der Waals epitaxy: Charge transfer correction term for the electron affinity rule Schlaf, R.; Lang, O.; Pettenkofer, C. Journal of Applied Physics, Vol. 85, Issue 5 https://doi.org/10.1063/1.369590	journal	March 1999
Electrostatics-based finite-size corrections for first-principles point defect calculations Kumagai, Yu; Oba, Fumiyasu Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195205	journal	May 2014
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs ₂ SnI ₆ and Cs ₂ TeI ₆ Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M. Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b03207	journal	June 2016
Experimental Synthesis and Properties of Metastable CuNbN ₂ and Theoretical Extension to Other Ternary Copper Nitrides Zakutayev, Andriy; Allen, Amy J.; Zhang, Xiuwen Chemistry of Materials, Vol. 26, Issue 17 https://doi.org/10.1021/cm5018135	journal	August 2014
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
Operando XPS characterization of selective contacts: The case of molybdenum oxide for crystalline silicon heterojunction solar cells Ding, Laura; Harvey, Stephen P.; Teeter, Glenn 2016 IEEE 43rd Photovoltaic Specialists Conference (PVSC) https://doi.org/10.1109/PVSC.2016.7750330	conference	June 2016
Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites Butler, Keith T.; Kumagai, Yu; Oba, Fumiyasu Journal of Materials Chemistry C, Vol. 4, Issue 6 https://doi.org/10.1039/C5TC04091D	journal	January 2016
Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations Hoye, Robert L. Z.; Schulz, Philip; Schelhas, Laura T. Chemistry of Materials, Vol. 29, Issue 5 https://doi.org/10.1021/acs.chemmater.6b03852	journal	February 2017
Many-body perturbation theory calculations using the yambo code Sangalli, D.; Ferretti, A.; Miranda, H. Journal of Physics: Condensed Matter, Vol. 31, Issue 32 https://doi.org/https://doi.org/10.1088/1361-648x/ab15d0	journal	May 2019
Investigation of Bismuth Triiodide (BiI ₃ ) for Photovoltaic Applications Brandt, Riley E.; Kurchin, Rachel C.; Hoye, Robert L. Z. The Journal of Physical Chemistry Letters, Vol. 6, Issue 21 https://doi.org/10.1021/acs.jpclett.5b02022	journal	October 2015
Structural and Electronic Properties of Semiconductor-Sensitized Solar-Cell Interfaces Patrick, Christopher E.; Giustino, Feliciano Advanced Functional Materials, Vol. 21, Issue 24 https://doi.org/10.1002/adfm.201101103	journal	September 2011
Photovoltaic Performance of Phase-Pure Orthorhombic BiSI Thin-Films Tiwari, Devendra; Cardoso-Delgado, Fabiola; Alibhai, Dominic ACS Applied Energy Materials, Vol. 2, Issue 5 https://doi.org/10.1021/acsaem.9b00544	journal	April 2019
Energy-band alignment of II-VI/Zn ₃ P ₂ heterojunctions from x-ray photoemission spectroscopy Bosco, Jeffrey P.; Scanlon, David O.; Watson, Graeme W. Journal of Applied Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.4807646	journal	May 2013
Theory of Surface States Heine, Volker Physical Review, Vol. 138, Issue 6A https://doi.org/10.1103/PhysRev.138.A1689	journal	June 1965
Precise Determination of the Valence-Band Edge in X-Ray Photoemission Spectra: Application to Measurement of Semiconductor Interface Potentials Kraut, E. A.; Grant, R. W.; Waldrop, J. R. Physical Review Letters, Vol. 44, Issue 24 https://doi.org/10.1103/PhysRevLett.44.1620	journal	June 1980
ZnSnN2: A new earth-abundant element semiconductor for solar cells Feldberg, N.; Keen, B.; Aldous, J. D. 2012 IEEE 38th Photovoltaic Specialists Conference (PVSC), 2012 38th IEEE Photovoltaic Specialists Conference https://doi.org/10.1109/PVSC.2012.6318108	conference	June 2012
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching Wallace, Suzanne K.; Butler, Keith T.; Hinuma, Yoyo Journal of Applied Physics, Vol. 125, Issue 5 https://doi.org/10.1063/1.5079485	journal	February 2019
Verification of minority carrier traps in Cu(In,Ga)Se 2 and Cu 2 ZnSnSe 4 by means of time-resolved photoluminescence Maiberg, Matthias; Hölscher, Torsten; Jarzembowski, Enrico Thin Solid Films, Vol. 633 https://doi.org/10.1016/j.tsf.2017.02.002	journal	July 2017
Combinatorial synthesis of solid state electronic materials for renewable energy applications Wang, Qi; Perkins, John; Branz, Howard M. Applied Surface Science, Vol. 189, Issue 3-4 https://doi.org/10.1016/S0169-4332(01)01024-8	journal	April 2002
Self-regulated growth and tunable properties of CuSbS2 solar absorbers Welch, Adam W.; Zawadzki, Pawel P.; Lany, Stephan Solar Energy Materials and Solar Cells, Vol. 132 https://doi.org/10.1016/j.solmat.2014.09.041	journal	January 2015
Planar Heterojunction Solar Cell Employing a Single-Source Precursor Solution-Processed Sb ₂ S ₃ Thin Film as the Light Absorber Tamilselvan, Muthusamy; Byregowda, Archana; Su, Ching-Yuan ACS Omega, Vol. 4, Issue 7 https://doi.org/10.1021/acsomega.9b01245	journal	July 2019
Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities Yang, Dongwen; Lv, Jian; Zhao, Xingang Chemistry of Materials, Vol. 29, Issue 2 https://doi.org/10.1021/acs.chemmater.6b03221	journal	January 2017
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds Gautier, Romain; Zhang, Xiuwen; Hu, Linhua Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2207	journal	March 2015
Band alignment of the hybrid halide perovskites CH ₃ NH ₃ PbCl ₃ , CH ₃ NH ₃ PbBr ₃ and CH ₃ NH ₃ PbI ₃ Butler, Keith T.; Frost, Jarvist M.; Walsh, Aron Materials Horizons, Vol. 2, Issue 2 https://doi.org/10.1039/C4MH00174E	journal	January 2015
BiSI Micro-Rod Thin Films: Efficient Solar Absorber Electrodes? Hahn, Nathan T.; Self, Jeffrey L.; Mullins, C. Buddie The Journal of Physical Chemistry Letters, Vol. 3, Issue 11 https://doi.org/10.1021/jz300515p	journal	May 2012
Characterization of vacuum-evaporated tin sulfide film for solar cell materials Noguchi, Hidenori; Setiyadi, Agus; Tanamura, Hiromasa Solar Energy Materials and Solar Cells, Vol. 35, p. 325-331 https://doi.org/10.1016/0927-0248(94)90158-9	journal	September 1994
Overcoming Efficiency Limitations of SnS-Based Solar Cells Sinsermsuksakul, Prasert; Sun, Leizhi; Lee, Sang Woon Advanced Energy Materials, Vol. 4, Issue 15 https://doi.org/10.1002/aenm.201400496	journal	June 2014
Enhancing the efficiency of SnS solar cells via band-offset engineering with a zinc oxysulfide buffer layer Sinsermsuksakul, Prasert; Hartman, Katy; Bok Kim, Sang Applied Physics Letters, Vol. 102, Issue 5 https://doi.org/10.1063/1.4789855	journal	February 2013
Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods Ludwig, Alfred npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0205-0	journal	July 2019
All-Oxide Photovoltaics Rühle, Sven; Anderson, Assaf Y.; Barad, Hannah-Noa The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3017039	journal	December 2012
Highly Improved Sb ₂ S ₃ Sensitized-Inorganic-Organic Heterojunction Solar Cells and Quantification of Traps by Deep-Level Transient Spectroscopy Choi, Yong Chan; Lee, Dong Uk; Noh, Jun Hong Advanced Functional Materials, Vol. 24, Issue 23 https://doi.org/10.1002/adfm.201304238	journal	March 2014
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Brivio, Federico; Butler, Keith T.; Walsh, Aron Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155204	journal	April 2014
Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors Kurchin, Rachel C.; Gorai, Prashun; Buonassisi, Tonio Chemistry of Materials, Vol. 30, Issue 16 https://doi.org/10.1021/acs.chemmater.8b01505	journal	July 2018
Real-space grid implementation of the projector augmented wave method Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035109	journal	January 2005
Calculations of electron inelastic mean free paths. V. Data for 14 organic compounds over the 50-2000 eV range Tanuma, S.; Powell, C. J.; Penn, D. R. Surface and Interface Analysis, Vol. 21, Issue 3 https://doi.org/10.1002/sia.740210302	journal	March 1994
Emerging inorganic solar cell efficiency tables (Version 1) Wong, Lydia H.; Zakutayev, Andriy; Major, Jonathan D. Journal of Physics: Energy, Vol. 1, Issue 3 https://doi.org/10.1088/2515-7655/ab2338	journal	July 2019
CuSbS2 thin film formed through annealing chemically deposited Sb2S3–CuS thin films Rodrı́guez-Lazcano, Y.; Nair, M. T. S.; Nair, P. K. Journal of Crystal Growth, Vol. 223, Issue 3 https://doi.org/10.1016/S0022-0248(01)00672-8	journal	March 2001
A computational framework for automation of point defect calculations Goyal, Anuj; Gorai, Prashun; Peng, Haowei Computational Materials Science, Vol. 130 https://doi.org/10.1016/j.commatsci.2016.12.040	journal	April 2017
Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency Wang, Wei; Winkler, Mark T.; Gunawan, Oki Advanced Energy Materials, Vol. 4, Issue 7, Article No. 1301465 https://doi.org/10.1002/aenm.201301465	journal	November 2013
Energy band alignment at interfaces of semiconducting oxides: A review of experimental determination using photoelectron spectroscopy and comparison with theoretical predictions by the electron affinity rule, charge neutrality levels, and the common anion rule Klein, Andreas Thin Solid Films, Vol. 520, Issue 10 https://doi.org/https://doi.org/10.1016/j.tsf.2011.10.055	journal	March 2012
Quantum Efficiency and Bandgap Analysis for Combinatorial Photovoltaics: Sorting Activity of Cu–O Compounds in All-Oxide Device Libraries Anderson, Assaf Y.; Bouhadana, Yaniv; Barad, Hannah-Noa ACS Combinatorial Science, Vol. 16, Issue 2 https://doi.org/10.1021/co3001583	journal	January 2014
Effects of Hydrogen on Acceptor Activation in Ternary Nitride Semiconductors Fioretti, Angela N.; Stokes, Adam; Young, Matthew R. Advanced Electronic Materials, Vol. 3, Issue 3 https://doi.org/10.1002/aelm.201600544	journal	February 2017
Unusual defect physics in CH ₃ NH ₃ PbI ₃ perovskite solar cell absorber Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Applied Physics Letters, Vol. 104, Issue 6 https://doi.org/10.1063/1.4864778	journal	February 2014
Band alignment in SnS thin-film solar cells: Possible origin of the low conversion efficiency Burton, Lee A.; Walsh, Aron Applied Physics Letters, Vol. 102, Issue 13 https://doi.org/10.1063/1.4801313	journal	April 2013
Monte Carlo simulations of disorder in $ZnSn N_{2}$ and the effects on the electronic structure Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P. Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.035401	journal	August 2017
Research Update: Bismuth-based perovskite-inspired photovoltaic materials Lee, Lana C.; Huq, Tahmida N.; MacManus-Driscoll, Judith L. APL Materials, Vol. 6, Issue 8 https://doi.org/10.1063/1.5029484	journal	August 2018
Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy Klein, Andreas Journal of Physics: Condensed Matter, Vol. 27, Issue 13 https://doi.org/https://doi.org/10.1088/0953-8984/27/13/134201	journal	March 2015
Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance De Wolf, Stefaan; Holovsky, Jakub; Moon, Soo-Jin The Journal of Physical Chemistry Letters, Vol. 5, Issue 6 https://doi.org/10.1021/jz500279b	journal	March 2014
BiOI-TiO ₂ Nanocomposites for Photoelectrochemical Water Splitting Zhang, Xiaofan; Yang, Han; Zhang, Bingyan Advanced Materials Interfaces, Vol. 3, Issue 1 https://doi.org/10.1002/admi.201500273	journal	October 2015
Halide Perovskite Photovoltaics: Background, Status, and Future Prospects Jena, Ajay Kumar; Kulkarni, Ashish; Miyasaka, Tsutomu Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00539	journal	March 2019
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.004	journal	May 2018
Heterojunctions: Definite breakdown of the electron affinity rule Niles, D. W.; Margaritondo, G. Physical Review B, Vol. 34, Issue 4 https://doi.org/10.1103/PhysRevB.34.2923	journal	August 1986
Step up in performance Major, Jonathan Nature Energy, Vol. 5, Issue 8 https://doi.org/10.1038/s41560-020-0672-z	journal	July 2020
A review of thin film solar cell technologies and challenges Lee, Taesoo D.; Ebong, Abasifreke U. Renewable and Sustainable Energy Reviews, Vol. 70 https://doi.org/10.1016/j.rser.2016.12.028	journal	April 2017
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Band offsets between ZnGeN $_{2}$ , GaN, ZnO, and ZnSnN $_{2}$ and their potential impact for solar cells Punya, Atchara; Lambrecht, Walter R. L. Physical Review B, Vol. 88, Issue 7 https://doi.org/10.1103/PhysRevB.88.075302	journal	August 2013
Transition from electron accumulation to depletion at β-Ga ₂ O ₃ surfaces: The role of hydrogen and the charge neutrality level Swallow, J. E. N.; Varley, J. B.; Jones, L. A. H. APL Materials, Vol. 7, Issue 2 https://doi.org/10.1063/1.5054091	journal	February 2019
First-principles study of phonons and related ground-state properties and spectra in ${Zn-IV-N}_{2}$ compounds Paudel, Tula R.; Lambrecht, Walter R. L. Physical Review B, Vol. 78, Issue 11 https://doi.org/10.1103/PhysRevB.78.115204	journal	September 2008
Reactive Epitaxial Formation of a Mg–P–Zn Ternary Semiconductor in Mg/Zn ₃ P ₂ Solar Cells Katsube, Ryoji; Kazumi, Kenji; Tadokoro, Tomo ACS Applied Materials & Interfaces, Vol. 10, Issue 42 https://doi.org/10.1021/acsami.8b11423	journal	September 2018
Comparative operando XPS studies of quasi-Fermi level splitting and open-circuit voltage in CZTSe/CdS and CIGS/CdS junctions and device structures Teeter, Glenn; Harvey, Steven P.; Perkins, Craig L. Journal of Vacuum Science & Technology A, Vol. 37, Issue 3 https://doi.org/10.1116/1.5090345	journal	May 2019
Natural Band Alignments and Band Offsets of Sb ₂ Se ₃ Solar Cells Shiel, Huw; Hutter, Oliver S.; Phillips, Laurie J. ACS Applied Energy Materials, Vol. 3, Issue 12 https://doi.org/10.1021/acsaem.0c01477	journal	December 2020
Universal alignment of hydrogen levels in semiconductors, insulators and solutions Van de Walle, Chris G.; Neugebauer, J. Nature, Vol. 423, Issue 6940 https://doi.org/10.1038/nature01665	journal	June 2003
Defect Tolerance in Methylammonium Lead Triiodide Perovskite Steirer, K. Xerxes; Schulz, Philip; Teeter, Glenn ACS Energy Letters, Vol. 1, Issue 2 https://doi.org/10.1021/acsenergylett.6b00196	journal	July 2016
Terawatt-scale photovoltaics: Transform global energy Haegel, Nancy M.; Atwater, Harry; Barnes, Teresa Science, Vol. 364, Issue 6443 https://doi.org/10.1126/science.aaw1845	journal	May 2019
Galore: Broadening and weighting for simulation of photoelectron spectroscopy J. Jackson, Adam; M. Ganose, Alex; Regoutz, Anna Journal of Open Source Software, Vol. 3, Issue 26 https://doi.org/10.21105/joss.00773	journal	June 2018
Band alignment and $p$ -type doping of ${ZnSnN}_{2}$ Wang, Tianshi; Ni, Chaoying; Janotti, Anderson Physical Review B, Vol. 95, Issue 20 https://doi.org/10.1103/PhysRevB.95.205205	journal	May 2017
Band Alignment Engineering at Cu ₂ O/ZnO Heterointerfaces Siol, Sebastian; Hellmann, Jan C.; Tilley, S. David ACS Applied Materials & Interfaces, Vol. 8, Issue 33 https://doi.org/10.1021/acsami.6b07325	journal	August 2016
A novel laboratory-based hard X-ray photoelectron spectroscopy system Regoutz, Anna; Mascheck, Manfred; Wiell, Tomas Review of Scientific Instruments, Vol. 89, Issue 7 https://doi.org/10.1063/1.5039829	journal	July 2018
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Accelerated Optimization of TiO ₂ /Sb ₂ Se ₃ Thin Film Solar Cells by High-Throughput Combinatorial Approach Chen, Chao; Zhao, Yang; Lu, Shuaicheng Advanced Energy Materials, Vol. 7, Issue 20 https://doi.org/10.1002/aenm.201700866	journal	July 2017
Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS ₂ , and Sn ₂ S ₃ : Experiment and Theory Whittles, Thomas J.; Burton, Lee A.; Skelton, Jonathan M. Chemistry of Materials, Vol. 28, Issue 11 https://doi.org/10.1021/acs.chemmater.6b00397	journal	May 2016
Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs ₂ BB′X ₆ : B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I Filip, Marina R.; Liu, Xinlei; Miglio, Anna The Journal of Physical Chemistry C, Vol. 122, Issue 1 https://doi.org/10.1021/acs.jpcc.7b10370	journal	December 2017
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials Ganose, Alex M.; Butler, Keith T.; Walsh, Aron Journal of Materials Chemistry A, Vol. 4, Issue 6 https://doi.org/10.1039/C5TA09612J	journal	January 2016
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS ₂ Birkett, Max; Savory, Christopher N.; Rajpalke, Mohana K. APL Materials, Vol. 6, Issue 8 https://doi.org/10.1063/1.5030207	journal	August 2018
Beyond methylammonium lead iodide: prospects for the emergent field of ns ² containing solar absorbers Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O. Chemical Communications, Vol. 53, Issue 1 https://doi.org/https://doi.org/10.1039/c6cc06475b	journal	January 2017
Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite Yin, Yuan; Huang, Yang; Wu, Yelong Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b03507	journal	October 2017
Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN ₂ :O Pan, Jie; Cordell, Jacob; Tucker, Garritt J. Advanced Materials, Vol. 31, Issue 11 https://doi.org/10.1002/adma.201807406	journal	January 2019
Predicted Lead-Free Perovskites for Solar Cells Ali, Roshan; Hou, Guo-Jiao; Zhu, Zhen-Gang Chemistry of Materials, Vol. 30, Issue 3 https://doi.org/10.1021/acs.chemmater.7b04036	journal	January 2018
Photoluminescence-based measurements of the energy gap and diffusion length of Zn3P2 Kimball, Gregory M.; Müller, Astrid M.; Lewis, Nathan S. Applied Physics Letters, Vol. 95, Issue 11 https://doi.org/10.1063/1.3225151	journal	September 2009
Sb ₂ S ₃ -Based Mesoscopic Solar Cell using an Organic Hole Conductor Moon, Soo-Jin; Itzhaik, Yafit; Yum, Jun-Ho The Journal of Physical Chemistry Letters, Vol. 1, Issue 10 https://doi.org/10.1021/jz100308q	journal	April 2010
Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites Walsh, Aron; Scanlon, David O.; Chen, Shiyou Angewandte Chemie, Vol. 127, Issue 6 https://doi.org/10.1002/ange.201409740	journal	December 2014
A review of defects and disorder in multinary tetrahedrally bonded semiconductors Baranowski, Lauryn L.; Zawadzki, Pawel; Lany, Stephan Semiconductor Science and Technology, Vol. 31, Issue 12 https://doi.org/10.1088/0268-1242/31/12/123004	journal	November 2016
Band Offset Engineering in ZnSnN ₂ -Based Heterojunction for Low-Cost Solar Cells Javaid, Kashif; Wu, Weihua; Wang, Jun ACS Photonics, Vol. 5, Issue 6 https://doi.org/10.1021/acsphotonics.8b00427	journal	May 2018
Zn ₂ SbN ₃ : growth and characterization of a metastable photoactive semiconductor Arca, Elisabetta; Perkins, John D.; Lany, Stephan Materials Horizons, Vol. 6, Issue 8 https://doi.org/10.1039/C9MH00369J	journal	January 2019
Solution-Processed BiI ₃ Thin Films for Photovoltaic Applications: Improved Carrier Collection via Solvent Annealing Hamdeh, Umar H.; Nelson, Rainie D.; Ryan, Bradley J. Chemistry of Materials, Vol. 28, Issue 18 https://doi.org/10.1021/acs.chemmater.6b02347	journal	September 2016
Amphoteric native defects in semiconductors Walukiewicz, W. Applied Physics Letters, Vol. 54, Issue 21 https://doi.org/10.1063/1.101174	journal	May 1989
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals Wei, Su-Huai; Zunger, Alex Applied Physics Letters, Vol. 72, Issue 16 https://doi.org/10.1063/1.121249	journal	April 1998
Concepts for chemical state analysis at constant probing depth by lab‐based XPS/HAXPES combining soft and hard X‐ray sources Siol, Sebastian; Mann, Jennifer; Newman, John Surface and Interface Analysis, Vol. 52, Issue 12 https://doi.org/10.1002/sia.6790	journal	April 2020
Growth, disorder, and physical properties of ZnSnN ₂ Feldberg, N.; Aldous, J. D.; Linhart, W. M. Applied Physics Letters, Vol. 103, Issue 4 https://doi.org/10.1063/1.4816438	journal	July 2013
Spectral response measurements of minority‐carrier diffusion length in Zn ₃ P ₂ Wyeth, N. Convers; Catalano, A. Journal of Applied Physics, Vol. 50, Issue 3 https://doi.org/10.1063/1.326122	journal	March 1979
Crystal and electronic structures of Cu _x S solar cell absorbers Xu, Qiang; Huang, Bing; Zhao, Yufeng Applied Physics Letters, Vol. 100, Issue 6 https://doi.org/10.1063/1.3682503	journal	February 2012
Insights into Electrochemical Reactions from Ambient Pressure Photoelectron Spectroscopy Stoerzinger, Kelsey A.; Hong, Wesley T.; Crumlin, Ethan J. Accounts of Chemical Research, Vol. 48, Issue 11 https://doi.org/10.1021/acs.accounts.5b00275	journal	August 2015
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors Li, Yong-Hua; Walsh, Aron; Chen, Shiyou Applied Physics Letters, Vol. 94, Issue 21 https://doi.org/10.1063/1.3143626	journal	May 2009
Cu2O solar cells: A review Rai, B. P. Solar Cells, Vol. 25, Issue 3 https://doi.org/10.1016/0379-6787(88)90065-8	journal	December 1988
A review of tin (II) monosulfide and its potential as a photovoltaic absorber Banai, R. E.; Horn, M. W.; Brownson, J. R. S. Solar Energy Materials and Solar Cells, Vol. 150 https://doi.org/10.1016/j.solmat.2015.12.001	journal	June 2016
Unravelling the electrochemical double layer by direct probing of the solid/liquid interface Favaro, Marco; Jeong, Beomgyun; Ross, Philip N. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12695	journal	August 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
High Efficiency Si Photocathode Protected by Multifunctional GaN Nanostructures Vanka, Srinivas; Arca, Elisabetta; Cheng, Shaobo Nano Letters, Vol. 18, Issue 10 https://doi.org/10.1021/acs.nanolett.8b03087	journal	September 2018
Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells Arca, Elisabetta; Fioretti, Angela; Lany, Stephan IEEE Journal of Photovoltaics, Vol. 8, Issue 1 https://doi.org/10.1109/JPHOTOV.2017.2766522	journal	January 2018
Sb2S3 Solar Cells Kondrotas, Rokas; Chen, Chao; Tang, Jiang Joule, Vol. 2, Issue 5 https://doi.org/10.1016/j.joule.2018.04.003	journal	May 2018
Photovoltaic materials: Present efficiencies and future challenges Polman, A.; Knight, M.; Garnett, E. C. Science, Vol. 352, Issue 6283 https://doi.org/10.1126/science.aad4424	journal	April 2016
Evaluation of photovoltaic materials within the Cu-Sn-S family Zawadzki, Pawel; Baranowski, Lauryn L.; Peng, Haowei Applied Physics Letters, Vol. 103, Issue 25 https://doi.org/10.1063/1.4851896	journal	December 2013
Synthesis, lattice structure, and band gap of ZnSnN ₂ Quayle, Paul C.; He, Keliang; Shan, Jie MRS Communications, Vol. 3, Issue 3 https://doi.org/10.1557/mrc.2013.19	journal	June 2013
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Promises and challenges of perovskite solar cells Correa-Baena, Juan-Pablo; Saliba, Michael; Buonassisi, Tonio Science, Vol. 358, Issue 6364 https://doi.org/10.1126/science.aam6323	journal	November 2017
Identifying the Real Minority Carrier Lifetime in Nonideal Semiconductors: A Case Study of Kesterite Materials Hages, Charles J.; Redinger, Alex; Levcenko, Sergiu Advanced Energy Materials, Vol. 7, Issue 18 https://doi.org/10.1002/aenm.201700167	journal	May 2017
Electronic Structure and Optoelectronic Properties of Bismuth Oxyiodide Robust against Percent‐Level Iodine‐, Oxygen‐, and Bismuth‐Related Surface Defects Huq, Tahmida N.; Lee, Lana C.; Eyre, Lissa Advanced Functional Materials, Vol. 30, Issue 13 https://doi.org/10.1002/adfm.201909983	journal	March 2020
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH₃NH₃PbI₃ Xing, G.; Mathews, N.; Sun, S. Science, Vol. 342, Issue 6156, p. 344-347 https://doi.org/10.1126/science.1243167	journal	October 2013
Reactive magnetron sputtering of Cu ₂ O: Dependence on oxygen pressure and interface formation with indium tin oxide Deuermeier, Jonas; Gassmann, Jürgen; Brötz, Joachim Journal of Applied Physics, Vol. 109, Issue 11 https://doi.org/10.1063/1.3592981	journal	June 2011
Above 600 mV Open-Circuit Voltage BiI ₃ Solar Cells Tiwari, Devendra; Alibhai, Dominic; Fermin, David J. ACS Energy Letters, Vol. 3, Issue 8 https://doi.org/10.1021/acsenergylett.8b01182	journal	July 2018
The reality behind solar power’s next star material Extance, Andy Nature, Vol. 570, Issue 7762 https://doi.org/10.1038/d41586-019-01985-y	journal	June 2019
Triple-halide wide–band gap perovskites with suppressed phase segregation for efficient tandems Xu, Jixian; Boyd, Caleb C.; Yu, Zhengshan J. Science, Vol. 367, Issue 6482 https://doi.org/10.1126/science.aaz5074	journal	March 2020
The design and fabrication of high efficiency thin film CdS/Cu2S solar cells Hall, R. B.; Meakin, J. D. Thin Solid Films, Vol. 63, Issue 1 https://doi.org/10.1016/0040-6090(79)90127-5	journal	October 1979
Experimental and theoretical studies of Cu2O solar cells Olsen, L. C.; Addis, F. W.; Miller, W. Solar Cells, Vol. 7, Issue 3 https://doi.org/10.1016/0379-6787(82)90050-3	journal	December 1982
Present and new frontiers in materials research by ambient pressure x-ray photoelectron spectroscopy Schnadt, Joachim; Knudsen, Jan; Johansson, Niclas Journal of Physics: Condensed Matter, Vol. 32, Issue 41 https://doi.org/https://doi.org/10.1088/1361-648x/ab9565	journal	July 2020
Using “Tender” X-ray Ambient Pressure X-Ray Photoelectron Spectroscopy as A Direct Probe of Solid-Liquid Interface Axnanda, Stephanus; Crumlin, Ethan J.; Mao, Baohua Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09788	journal	May 2015
Chemical and electronic structure analysis of a SrTiO3 (001)/p-Ge (001) hydrogen evolution photocathode Stoerzinger, Kelsey A.; Du, Yingge; Spurgeon, Steven R. MRS Communications, Vol. 8, Issue 02 https://doi.org/10.1557/mrc.2018.38	journal	March 2018
Solution‐Processed High‐Quality Cu ₂ O Thin Films as Hole Transport Layers for Pushing the Conversion Efficiency Limit of Cu ₂ O/Si Heterojunction Solar Cells Liu, Yujin; Zhu, Jundong; Cai, Lun Solar RRL, Vol. 4, Issue 1 https://doi.org/10.1002/solr.201900339	journal	October 2019
Limits to doping in oxides Robertson, J.; Clark, S. J. Physical Review B, Vol. 83, Issue 7 https://doi.org/10.1103/PhysRevB.83.075205	journal	February 2011
Determining interface structures in vertically aligned nanocomposite films Zhu, Bonan; Schusteritsch, Georg; Lu, Ping APL Materials, Vol. 7, Issue 6 https://doi.org/10.1063/1.5099204	journal	June 2019
A map of the inorganic ternary metal nitrides Sun, Wenhao; Bartel, Christopher J.; Arca, Elisabetta Nature Materials, Vol. 18, Issue 7 https://doi.org/10.1038/s41563-019-0396-2	journal	June 2019
Defect Tolerant Semiconductors for Solar Energy Conversion Zakutayev, Andriy; Caskey, Christopher M.; Fioretti, Angela N. The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz5001787	journal	March 2014
Band Gap Dependence on Cation Disorder in ZnSnN ₂ Solar Absorber Veal, Tim D.; Feldberg, Nathaniel; Quackenbush, Nicholas F. Advanced Energy Materials, Vol. 5, Issue 24 https://doi.org/10.1002/aenm.201501462	journal	October 2015
Mechanism of Fermi-level stabilization in semiconductors Walukiewicz, W. Physical Review B, Vol. 37, Issue 9 https://doi.org/10.1103/PhysRevB.37.4760	journal	March 1988
Quasiepitaxy Strategy for Efficient Full‐Inorganic Sb ₂ S ₃ Solar Cells Deng, Hui; Zeng, Yiyu; Ishaq, Muhammad Advanced Functional Materials, Vol. 29, Issue 31 https://doi.org/10.1002/adfm.201901720	journal	April 2019
Combinatorial insights into doping control and transport properties of zinc tin nitride Fioretti, Angela N.; Zakutayev, Andriy; Moutinho, Helio Journal of Materials Chemistry C, Vol. 3, Issue 42 https://doi.org/10.1039/C5TC02663F	journal	January 2015
Synthesis, structure, and optoelectronic properties of II–IV–V ₂ materials Martinez, Aaron D.; Fioretti, Angela N.; Toberer, Eric S. Journal of Materials Chemistry A, Vol. 5, Issue 23 https://doi.org/10.1039/C7TA00406K	journal	January 2017
Ultrafast self-trapping of photoexcited carriers sets the upper limit on antimony trisulfide photovoltaic devices Yang, Zhaoliang; Wang, Xiaomin; Chen, Yuzhong Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12445-6	journal	October 2019
Dependence of the Minority-Carrier Lifetime on the Stoichiometry of CdTe Using Time-Resolved Photoluminescence and First-Principles Calculations Ma, Jie; Kuciauskas, Darius; Albin, David Physical Review Letters, Vol. 111, Issue 6, Article No. 067402 https://doi.org/10.1103/PhysRevLett.111.067402	journal	August 2013
Minority carrier diffusion length, lifetime and mobility in p-type GaAs and GaInAs Niemeyer, M.; Ohlmann, J.; Walker, A. W. Journal of Applied Physics, Vol. 122, Issue 11 https://doi.org/10.1063/1.5002630	journal	September 2017
Strongly Enhanced Photovoltaic Performance and Defect Physics of Air-Stable Bismuth Oxyiodide (BiOI) Hoye, Robert L. Z.; Lee, Lana C.; Kurchin, Rachel C. Advanced Materials, Vol. 29, Issue 36 https://doi.org/10.1002/adma.201702176	journal	July 2017
Photoemission Spectroscopy Characterization of Halide Perovskites Béchu, Solène; Ralaiarisoa, Maryline; Etcheberry, Arnaud Advanced Energy Materials, Vol. 10, Issue 26 https://doi.org/10.1002/aenm.201904007	journal	May 2020
Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening Brandt, Riley E.; Poindexter, Jeremy R.; Gorai, Prashun Chemistry of Materials, Vol. 29, Issue 11 https://doi.org/10.1021/acs.chemmater.6b05496	journal	May 2017
Emerging inorganic compound thin film photovoltaic materials: Progress, challenges and strategies Liu, Fangyang; Zeng, Qiang; Li, Jianjun Materials Today, Vol. 41 https://doi.org/10.1016/j.mattod.2020.09.002	journal	December 2020
Vertically Oriented BiI ₃ Template Featured BiI ₃ /Polymer Heterojunction for High Photocurrent and Long-Term Stable Solar Cells Ma, Shuang; Yang, Yi; Liu, Cheng ACS Applied Materials & Interfaces, Vol. 11, Issue 35 https://doi.org/10.1021/acsami.9b10266	journal	August 2019
Efficient Solar Cells Based on Light-Harvesting Antimony Sulfoiodide Nie, Riming; Yun, Hyun-sung; Paik, Min-Jae Advanced Energy Materials, Vol. 8, Issue 7 https://doi.org/10.1002/aenm.201701901	journal	October 2017
Semiconductor core-level to valence-band maximum binding-energy differences: Precise determination by x-ray photoelectron spectroscopy Kraut, E. A.; Grant, R. W.; Waldrop, J. R. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1965	journal	August 1983
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites Brandt, Riley E.; Stevanović, Vladan; Ginley, David S. MRS Communications, Vol. 5, Issue 2 https://doi.org/10.1557/mrc.2015.26	journal	May 2015
Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu ₃ BiS ₃ for Photovoltaics Whittles, Thomas J.; Veal, Tim D.; Savory, Christopher N. ACS Applied Materials & Interfaces, Vol. 11, Issue 30 https://doi.org/10.1021/acsami.9b04268	journal	July 2019
Core Levels, Band Alignments, and Valence-Band States in CuSbS ₂ for Solar Cell Applications Whittles, Thomas J.; Veal, Tim D.; Savory, Christopher N. ACS Applied Materials & Interfaces, Vol. 9, Issue 48 https://doi.org/10.1021/acsami.7b14208	journal	November 2017
Thin film synthesis and properties of copper nitride, a metastable semiconductor Caskey, Christopher M.; Richards, Ryan M.; Ginley, David S. Mater. Horiz., Vol. 1, Issue 4 https://doi.org/10.1039/C4MH00049H	journal	January 2014
First-principles study on the effect of Sn doping in Cu ₂ S—Acanthite phase as a substitute to low chalcocite for modeling complex doping Barman, Sajib K.; Huda, Muhammad N. Journal of Applied Physics, Vol. 128, Issue 1 https://doi.org/10.1063/5.0008499	journal	July 2020
Thin Film Solar Cell Based on ZnSnN ₂ /SnO Heterojunction Javaid, Kashif; Yu, Jingjing; Wu, Weihua physica status solidi (RRL) - Rapid Research Letters, Vol. 12, Issue 1 https://doi.org/10.1002/pssr.201700332	journal	November 2017
Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis Hinuma, Yoyo; Hatakeyama, Taisuke; Kumagai, Yu Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11962	journal	June 2016
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials Yu, Liping; Zunger, Alex Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRevLett.108.068701	journal	February 2012
Recent Advances and Emerging Trends in Photo-Electrochemical Solar Energy Conversion Tilley, S. David Advanced Energy Materials, Vol. 9, Issue 2 https://doi.org/10.1002/aenm.201802877	journal	November 2018
Controlled growth of SbSI thin films from amorphous Sb ₂ S ₃ for low-temperature solution processed chalcohalide solar cells Choi, Yong Chan; Hwang, Eunjeong; Kim, Dae-Hwan APL Materials, Vol. 6, Issue 12 https://doi.org/10.1063/1.5058166	journal	December 2018
Combinatorial In Situ Photoelectron Spectroscopy Investigation of Sb ₂ Se ₃ /ZnS Heterointerfaces Siol, Sebastian; Schulz, Philip; Young, Matthew Advanced Materials Interfaces, Vol. 3, Issue 24 https://doi.org/10.1002/admi.201600755	journal	November 2016
Thin films: ready for their close-up? Butler, Declan Nature, Vol. 454, Issue 7204 https://doi.org/10.1038/454558a	journal	July 2008
Oxide-Based Solar Cell: Impact of Layer Thicknesses on the Device Performance Panigrahi, Shrabani; Nunes, Daniela; Calmeiro, Tomás ACS Combinatorial Science, Vol. 19, Issue 2 https://doi.org/10.1021/acscombsci.6b00154	journal	January 2017
Electronic and crystal structure of ${Cu}_{2 - x} S$ : Full-potential electronic structure calculations Lukashev, Pavel; Lambrecht, Walter R. L.; Kotani, Takao Physical Review B, Vol. 76, Issue 19 https://doi.org/10.1103/PhysRevB.76.195202	journal	November 2007
Polycrystalline Zn ₃ P ₂ Schottky barrier solar cells Bhushan, M.; Catalano, A. Applied Physics Letters, Vol. 38, Issue 1 https://doi.org/10.1063/1.92124	journal	January 1981
Schottky Barrier Heights and the Continuum of Gap States Tersoff, J. Physical Review Letters, Vol. 52, Issue 6 https://doi.org/10.1103/PhysRevLett.52.465	journal	February 1984
Perovskite Solar Absorbers: Materials by Design Xu, Qiaoling; Yang, Dongwen; Lv, Jian Small Methods, Vol. 2, Issue 5 https://doi.org/10.1002/smtd.201700316	journal	March 2018
Hydrothermal deposition of antimony selenosulfide thin films enables solar cells with 10% efficiency Tang, Rongfeng; Wang, Xiaomin; Lian, Weitao Nature Energy, Vol. 5, Issue 8 https://doi.org/10.1038/s41560-020-0652-3	journal	July 2020
Crystalline silicon photovoltaics: a cost analysis framework for determining technology pathways to reach baseload electricity costs Powell, D. M.; Winkler, M. T.; Choi, H. J. Energy & Environmental Science, Vol. 5, Issue 3 https://doi.org/10.1039/c2ee03489a	journal	January 2012
Transient terahertz photoconductivity measurements of minority-carrier lifetime in tin sulfide thin films: Advanced metrology for an early stage photovoltaic material Jaramillo, R.; Sher, Meng-Ju; Ofori-Okai, Benjamin K. Journal of Applied Physics, Vol. 119, Issue 3 https://doi.org/10.1063/1.4940157	journal	January 2016

Similar Records

A review of Sb₂Se₃ photovoltaic absorber materials and thin-film solar cells

Journal Article · Fri May 01 00:00:00 EDT 2020 · Solar Energy · OSTI ID:1835335

Mavlonov, Abdurashid; Razykov, Takhir; Raziq, Fazal; +10 more

A New Appraisal- Lessons from the History of Efforts to Value Green and High-Performance Home Attributes in the United States

Technical Report · Wed Oct 21 00:00:00 EDT 2015 · OSTI ID:1835335

Mills, Evan

Trade-Offs in Thin Film Solar Cells with Layered Chalcostibite Photovoltaic Absorbers

Journal Article · Wed Jan 25 00:00:00 EST 2017 · Advanced Energy Materials · OSTI ID:1835335

Welch, Adam W.; Baranowski, Lauryn L.; Peng, Haowei; +6 more

Related Subjects

14 SOLAR ENERGY
solar absorbers
x-ray photoelectron spectroscopy
density functional theory
band alignment
solar cells

Title: Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

Citation Formats

References (190)

Similar Records

Related Subjects