Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4
Abstract
Kesterite solar cells, based on the prototypical absorber material Cu2ZnSnS4 (CZTS), are cheap, nontoxic, and chemically stable, thus rendering them promising, beyond-Si photovoltaic technologies. Their efficiencies, however, are limited by the formation of defects that decrease the short-circuit current by creating deep traps where nonradiative recombination of photoexcited charge carriers occurs via the Shockley–Read–Hall mechanism. To suppress the formation of these defects, specifically the most deleterious 2CuZn + SnZn antisite cluster, we devised an ion substitution strategy involving complete Cd- and Ge-substitution and partial selenization, ultimately arriving at the optimal composition, Cu2CdGeS3Se (CCdGSSe). Using density functional theory and ab initio thermodynamics, we predict that complete Cd- and Ge-substitution leads to a 125% increase in the formation energy of the deep-trap-inducing 2CuCd + GeCd. Additionally, 25% selenization optimizes the predicted band gap (1.43–1.47 eV, as calculated from a hybrid functional) with respect to the Shockley–Queisser limit. In addition to providing a practical and novel ion substitution strategy, we also elucidate the mechanisms of defect suppression and promotion by Ge and Se, highlighting the key role of the inert pair effect and metal-chalcogen bond covalency, respectively. As a result, due to its ideal thermodynamic and electronic characteristics, CCdGSSe should reinvigorate research onmore »
- Authors:
-
[1];
[1];
[2]
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, USA
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, USA, Office of the Chancellor and Department of Chemical and Biomolecular Engineering
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1775164
- Alternate Identifier(s):
- OSTI ID: 1808067
- Grant/Contract Number:
- SC0002120
- Resource Type:
- Published Article
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Name: Journal of Materials Chemistry. A Journal Volume: 9 Journal Issue: 15; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 42 ENGINEERING; Solar cells; kesterite; CZTS; defects; ion substitution; density functional theory; inert pair effect
Citation Formats
Wexler, Robert B., Gautam, Gopalakrishnan Sai, and Carter, Emily A. Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4. United Kingdom: N. p., 2021.
Web. doi:10.1039/D0TA11603C.
Wexler, Robert B., Gautam, Gopalakrishnan Sai, & Carter, Emily A. Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4. United Kingdom. https://doi.org/10.1039/D0TA11603C
Wexler, Robert B., Gautam, Gopalakrishnan Sai, and Carter, Emily A. Tue .
"Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4". United Kingdom. https://doi.org/10.1039/D0TA11603C.
@article{osti_1775164,
title = {Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4},
author = {Wexler, Robert B. and Gautam, Gopalakrishnan Sai and Carter, Emily A.},
abstractNote = {Kesterite solar cells, based on the prototypical absorber material Cu2ZnSnS4 (CZTS), are cheap, nontoxic, and chemically stable, thus rendering them promising, beyond-Si photovoltaic technologies. Their efficiencies, however, are limited by the formation of defects that decrease the short-circuit current by creating deep traps where nonradiative recombination of photoexcited charge carriers occurs via the Shockley–Read–Hall mechanism. To suppress the formation of these defects, specifically the most deleterious 2CuZn + SnZn antisite cluster, we devised an ion substitution strategy involving complete Cd- and Ge-substitution and partial selenization, ultimately arriving at the optimal composition, Cu2CdGeS3Se (CCdGSSe). Using density functional theory and ab initio thermodynamics, we predict that complete Cd- and Ge-substitution leads to a 125% increase in the formation energy of the deep-trap-inducing 2CuCd + GeCd. Additionally, 25% selenization optimizes the predicted band gap (1.43–1.47 eV, as calculated from a hybrid functional) with respect to the Shockley–Queisser limit. In addition to providing a practical and novel ion substitution strategy, we also elucidate the mechanisms of defect suppression and promotion by Ge and Se, highlighting the key role of the inert pair effect and metal-chalcogen bond covalency, respectively. As a result, due to its ideal thermodynamic and electronic characteristics, CCdGSSe should reinvigorate research on kesterite-based solar cells, optimizing the rich materials space afforded by ion substitution and post-quinary compositions.},
doi = {10.1039/D0TA11603C},
journal = {Journal of Materials Chemistry. A},
number = 15,
volume = 9,
place = {United Kingdom},
year = {Tue Apr 20 00:00:00 EDT 2021},
month = {Tue Apr 20 00:00:00 EDT 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/D0TA11603C
https://doi.org/10.1039/D0TA11603C
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Fabrication of band gap tuned Cu2Zn(Sn1-xGex)(S,Se)4 absorber thin film using nanocrystal-based ink in non-toxic solvent
journal, August 2016
- Singh, Manjeet; Rana, Tanka R.; Kim, JunHo
- Journal of Alloys and Compounds, Vol. 675
Specific features of band structure and optical anisotropy of Cu2CdGeSe4 quaternary compounds
journal, September 2014
- Brik, M. G.; Parasyuk, O. V.; Myronchuk, G. L.
- Materials Chemistry and Physics, Vol. 147, Issue 1-2
Crystal structure and electronic structure of quaternary semiconductors Cu 2 ZnTiSe 4 and Cu 2 ZnTiS 4 for solar cell absorber
journal, July 2012
- Wang, Xiaofeng; Li, Junjie; Zhao, Zhenjie
- Journal of Applied Physics, Vol. 112, Issue 2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Tuning Bandgap of p -Type Cu 2 Zn(Sn, Ge)(S, Se) 4 Semiconductor Thin Films via Aqueous Polymer-Assisted Deposition
journal, January 2017
- Yi, Qinghua; Wu, Jiang; Zhao, Jie
- ACS Applied Materials & Interfaces, Vol. 9, Issue 2
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
journal, January 2009
- Chen, Shiyou; Gong, X. G.; Walsh, Aron
- Applied Physics Letters, Vol. 94, Issue 4
Study of Cu2CdGeSe4 monograin powders synthesized by molten salt method for photovoltaic applications
journal, November 2018
- Kauk-Kuusik, M.; Li, X.; Pilvet, M.
- Thin Solid Films, Vol. 666
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Dye-Sensitized Solar Cells
journal, November 2010
- Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
- Chemical Reviews, Vol. 110, Issue 11
Understanding the origin of disorder in kesterite-type chalcogenides A 2 ZnBQ 4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions
journal, January 2019
- Mangelis, Panagiotis; Aziz, Alex; da Silva, Ivan
- Physical Chemistry Chemical Physics, Vol. 21, Issue 35
Luminescence of Cu 2 ZnSnS 4 polycrystals described by the fluctuating potential model
journal, June 2013
- Halliday, D. P.; Claridge, R.; Goodman, M. C. J.
- Journal of Applied Physics, Vol. 113, Issue 22
Earth Abundant Element Cu 2 Zn(Sn 1− x Ge x )S 4 Nanocrystals for Tunable Band Gap Solar Cells: 6.8% Efficient Device Fabrication
journal, May 2011
- Ford, Grayson M.; Guo, Qijie; Agrawal, Rakesh
- Chemistry of Materials, Vol. 23, Issue 10
The electronic structure of chalcopyrites-bands, point defects and grain boundaries
journal, August 2010
- Siebentritt, Susanne; Igalson, Malgorzata; Persson, Clas
- Progress in Photovoltaics: Research and Applications, Vol. 18, Issue 6
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Phase relations in the quasi-binary Cu2GeS3–ZnS and quasi-ternary Cu2S–Zn(Cd)S–GeS2 systems and crystal structure of Cu2ZnGeS4
journal, July 2005
- Parasyuk, O. V.; Piskach, L. V.; Romanyuk, Y. E.
- Journal of Alloys and Compounds, Vol. 397, Issue 1-2
The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms
journal, September 1932
- Pauling, Linus
- Journal of the American Chemical Society, Vol. 54, Issue 9
Single crystal growth and physical properties of the Cu2CdGeS4 compound
journal, June 2002
- Davydyuk, G. Ye.; Parasyuk, O. V.; Romanyuk, Ya. E.
- Journal of Alloys and Compounds, Vol. 339, Issue 1-2
Surpassing 10% Efficiency Benchmark for Nonfullerene Organic Solar Cells by Scalable Coating in Air from Single Nonhalogenated Solvent
journal, January 2018
- Ye, Long; Xiong, Yuan; Zhang, Qianqian
- Advanced Materials, Vol. 30, Issue 8
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells
journal, April 2015
- Yu, Kuang; Carter, Emily A.
- Chemistry of Materials, Vol. 27, Issue 8
Laser contact openings for local poly-Si-metal contacts enabling 26.1%-efficient POLO-IBC solar cells
journal, November 2018
- Haase, Felix; Hollemann, Christina; Schäfer, Sören
- Solar Energy Materials and Solar Cells, Vol. 186
High-Quality MAPbBr 3 Cuboid Film with Promising Optoelectronic Properties Prepared by a Hot Methylamine Precursor Approach
journal, May 2020
- Ye, Fei; Wu, Haodi; Qin, Minchao
- ACS Applied Materials & Interfaces, Vol. 12, Issue 21
Kësterite thin films for photovoltaics : a review
journal, January 2012
- Delbos, S.
- EPJ Photovoltaics, Vol. 3
Promising quaternary chalcogenides as high-band-gap semiconductors for tandem photoelectrochemical water splitting devices: A computational screening approach
journal, October 2018
- Pandey, Mohnish; Jacobsen, Karsten W.
- Physical Review Materials, Vol. 2, Issue 10
Synthesis, Crystal Structure, and Optical Properties of Noncentrosymmetric Na 2 ZnSnS 4
journal, April 2018
- He, Jianqiao; Guo, Yangwu; Huang, Wenjuan
- Inorganic Chemistry, Vol. 57, Issue 16
Band Positions and Photoelectrochemical Properties of Solution-Processed Silver-Substituted Cu 2 ZnSnS 4 Photocathode
journal, March 2019
- Xu, Zhiqiang; Guan, Zhongjie; Yang, Jianjun
- ACS Applied Energy Materials, Vol. 2, Issue 4
Solar cell efficiency tables (Version 55)
journal, December 2019
- Green, Martin A.; Dunlop, Ewan D.; Hohl‐Ebinger, Jochen
- Progress in Photovoltaics: Research and Applications, Vol. 28, Issue 1
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Crystal structures of low- and high-temperature modifications of Cu2CdGeSe4
journal, December 2002
- Gulay, L. D.; Romanyuk, Ya. E.; Parasyuk, O. V.
- Journal of Alloys and Compounds, Vol. 347, Issue 1-2
Band Gap Engineering of Alloyed Cu 2 ZnGe x Sn 1– x Q 4 (Q = S,Se) Films for Solar Cell
journal, January 2015
- Khadka, Dhruba B.; Kim, JunHo
- The Journal of Physical Chemistry C, Vol. 119, Issue 4
Electronic and optical properties of Cu 2 X SnS 4 ( X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs
journal, May 2017
- Chen, Rongzhen; Persson, Clas
- Journal of Applied Physics, Vol. 121, Issue 20
Enhancing blue photoresponse in CdTe photovoltaics by luminescent down-shifting using semiconductor quantum dot/PMMA films
journal, January 2013
- Hodgson, Simon D.; Brooks, William S. M.; Clayton, Andrew J.
- Nano Energy, Vol. 2, Issue 1
Halide perovskite materials for solar cells: a theoretical review
journal, January 2015
- Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo
- Journal of Materials Chemistry A, Vol. 3, Issue 17
Copper indium gallium selenide based solar cells – a review
journal, January 2017
- Ramanujam, Jeyakumar; Singh, Udai P.
- Energy & Environmental Science, Vol. 10, Issue 6
V oc Boosting and Grain Growth Enhancing Ge-Doping Strategy for Cu 2 ZnSnSe 4 Photovoltaic Absorbers
journal, April 2016
- Neuschitzer, Markus; Marquez, Jose; Giraldo, Sergio
- The Journal of Physical Chemistry C, Vol. 120, Issue 18
Structural, thermodynamical and optical properties of Cu2-II-IV-VI4 quaternary compounds
journal, April 2005
- Matsushita, H.; Ichikawa, T.; Katsui, A.
- Journal of Materials Science, Vol. 40, Issue 8
Lithium-doped Cu2ZnSnS4 superstrate solar cells with 5% efficiency – An alternative to thin film kesterite photovoltaics
journal, November 2018
- Wang, Zhuoran; Brodusch, Nicolas; Gauvin, Raynald
- Nano Energy, Vol. 53
New Insight of Li-Doped Cu 2 ZnSn(S,Se) 4 Thin Films: Li-Induced Na Diffusion from Soda Lime Glass by a Cation-Exchange Reaction
journal, July 2017
- Yang, Yanchun; Huang, Lijian; Pan, Daocheng
- ACS Applied Materials & Interfaces, Vol. 9, Issue 28
Water in hybrid perovskites: Bulk MAPbI 3 degradation via super-hydrous state
journal, April 2019
- Kakekhani, Arvin; Katti, Radhika N.; Rappe, Andrew M.
- APL Materials, Vol. 7, Issue 4
Influence of alkali metals (Na, Li, Rb) on the performance of electrostatic spray-assisted vapor deposited Cu2ZnSn(S,Se)4 solar cells
journal, February 2016
- Altamura, Giovanni; Wang, Mingqing; Choy, Kwang-Leong
- Scientific Reports, Vol. 6, Issue 1
Carrier Lifetime and Charge Separation in K + -Doped CZTS Nanocrystals
journal, November 2018
- Mondal, Animesh; Scheinert, Christopher; Radich, James G.
- ACS Applied Energy Materials, Vol. 2, Issue 1
Accurate treatment of solids with the HSE screened hybrid
journal, October 2010
- Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E.
- physica status solidi (b), Vol. 248, Issue 4
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008
- Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 129, Issue 1
Flexible GaAs solar cells on roll-to-roll processed epitaxial Ge films on metal foils: a route towards low-cost and high-performance III–V photovoltaics
journal, January 2019
- Dutta, P.; Rathi, M.; Khatiwada, D.
- Energy & Environmental Science, Vol. 12, Issue 2
Electronegativity values from thermochemical data
journal, June 1961
- Allred, A. L.
- Journal of Inorganic and Nuclear Chemistry, Vol. 17, Issue 3-4
High-efficiency polycrystalline CdTe thin-film solar cells
journal, December 2004
- Wu, Xuanzhi
- Solar Energy, Vol. 77, Issue 6
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Toxicity of organometal halide perovskite solar cells
journal, February 2016
- Babayigit, Aslihan; Ethirajan, Anitha; Muller, Marc
- Nature Materials, Vol. 15, Issue 3
Determination of band gap energy (Eg) of Cu2ZnSnSe4 thin films: On the discrepancies of reported band gap values
journal, July 2010
- Ahn, SeJin; Jung, Sunghun; Gwak, Jihye
- Applied Physics Letters, Vol. 97, Issue 2
Deep recombination centers in revealed by screened-exchange hybrid density functional theory
journal, November 2015
- Yee, Ye Sheng; Magyari-Köpe, Blanka; Nishi, Yoshio
- Physical Review B, Vol. 92, Issue 19
Electrostatics-based finite-size corrections for first-principles point defect calculations
journal, May 2014
- Kumagai, Yu; Oba, Fumiyasu
- Physical Review B, Vol. 89, Issue 19
Strong Interplay between Sodium and Oxygen in Kesterite Absorbers: Complex Formation, Incorporation, and Tailoring Depth Distributions
journal, June 2019
- Grini, Sigbjørn; Sopiha, Kostiantyn V.; Ross, Nils
- Advanced Energy Materials, Vol. 9, Issue 27
Screened hybrid density functionals for solid-state chemistry and physics
journal, January 2009
- Janesko, Benjamin G.; Henderson, Thomas M.; Scuseria, Gustavo E.
- Phys. Chem. Chem. Phys., Vol. 11, Issue 3
Doping and electronic properties of GaAs grown by close-spaced vapor transport from powder sources for scalable III–V photovoltaics
journal, January 2015
- Ritenour, Andrew J.; Boucher, Jason W.; DeLancey, Robert
- Energy & Environmental Science, Vol. 8, Issue 1
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961
- Shockley, William; Queisser, Hans J.
- Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519
The crystal structure of Cu 2 CdGeS 4 and other quaternary normal tetrahedral structure compounds
journal, June 1969
- Parthé, E.; Yvon, K.; Deitch, R. H.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 6
Understanding the Effects of Cd and Ag Doping in Cu 2 ZnSnS 4 Solar Cells
journal, June 2018
- Sai Gautam, Gopalakrishnan; Senftle, Thomas P.; Carter, Emily A.
- Chemistry of Materials, Vol. 30, Issue 14
Efficiency Enhancement of Cu 2 ZnSn(S,Se) 4 Solar Cells via Alkali Metals Doping
journal, January 2016
- Hsieh, Yao-Tsung; Han, Qifeng; Jiang, Chengyang
- Advanced Energy Materials, Vol. 6, Issue 7
CZTS nanocrystals: a promising approach for next generation thin film photovoltaics
journal, January 2013
- Zhou, Huanping; Hsu, Wan-Ching; Duan, Hsin-Sheng
- Energy & Environmental Science, Vol. 6, Issue 10
Origin of Novel Diffusions of Cu and Ag in Semiconductors: The Case of CdTe
journal, June 2013
- Ma, Jie; Wei, Su-Huai
- Physical Review Letters, Vol. 110, Issue 23
Intrinsic defects and Na doping in Cu2ZnSnS4: A density-functional theory study
journal, June 2015
- Xiao, W.; Wang, J. N.; Zhao, X. S.
- Solar Energy, Vol. 116
Phase Stability and Electronic Structure of In-Free Photovoltaic Materials: Cu 2 ZnSiSe 4 , Cu 2 ZnGeSe 4 , and Cu 2 ZnSnSe 4
journal, December 2010
- Nakamura, Satoshi; Maeda, Tsuyoshi; Wada, Takahiro
- Japanese Journal of Applied Physics, Vol. 49, Issue 12
A novel device fabricated with Cu2NiSnS4chalcogenide: Morphological and temperature-dependent electrical characterizations
journal, January 2020
- Karabulut, Abdulkerim; Sarilmaz, Adem; Ozel, Faruk
- Current Applied Physics, Vol. 20, Issue 1
Interfacial engineering to improve Cu 2 ZnSnX 4 (X = S, Se) solar cell efficiency
journal, September 2019
- Gu, H. J.; Yang, J. -H.; Chen, S. Y.
- APL Materials, Vol. 7, Issue 9
Facile single-component precursor for Cu2ZnSnS4 with enhanced phase and composition controllability
journal, January 2014
- Zhou, Huanping; Duan, Hsin-Sheng; Yang, Wenbing
- Energy & Environmental Science, Vol. 7, Issue 3
Structural and electronic properties of the heterointerfaces for Cu 2 ZnSnS 4 photovoltaic cells: a density-functional theory study
journal, January 2016
- Xiao, W.; Wang, J. N.; Wang, J. W.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 17
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
Role of Na and Ca as Isovalent Dopants in Cu 2 ZnSnS 4 Solar Cells
journal, February 2019
- Berman, Samuel; Sai Gautam, Gopalakrishnan; Carter, Emily A.
- ACS Sustainable Chemistry & Engineering, Vol. 7, Issue 6
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004
- Heyd, Jochen; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
Recent advances in solution-processed interfacial materials for efficient and stable polymer solar cells
journal, January 2012
- Yip, Hin-Lap; Jen, Alex K.-Y.
- Energy & Environmental Science, Vol. 5, Issue 3, p. 5994-6011
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
journal, January 2012
- Li, Yongfang
- Accounts of Chemical Research, Vol. 45, Issue 5
as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
journal, March 2009
- Paier, Joachim; Asahi, Ryoji; Nagoya, Akihiro
- Physical Review B, Vol. 79, Issue 11
Structural properties and quasiparticle band structures of Cu-based quaternary semiconductors for photovoltaic applications
journal, March 2012
- Zhang, Yubo; Sun, Xiudong; Zhang, Peihong
- Journal of Applied Physics, Vol. 111, Issue 6
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
journal, August 2017
- Huhn, William P.; Blum, Volker
- Physical Review Materials, Vol. 1, Issue 3
Statistics of the Recombinations of Holes and Electrons
journal, September 1952
- Shockley, W.; Read, W. T.
- Physical Review, Vol. 87, Issue 5
The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study
journal, June 2011
- Schorr, Susan
- Solar Energy Materials and Solar Cells, Vol. 95, Issue 6
Aligned Single-Crystalline Si Nanowire Arrays for Photovoltaic Applications
journal, September 2005
- Peng, Kuiqing; Xu, Ying; Wu, Yin
- Small, Vol. 1, Issue 11, p. 1062-1067
First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides
journal, August 2016
- Sarmadian, N.; Saniz, R.; Partoens, B.
- Journal of Applied Physics, Vol. 120, Issue 8
Effect of Na doping on the performance and the band alignment of CZTS/CdS thin film solar cell
journal, May 2020
- Liu, Bin; Guo, Jie; Hao, Ruiting
- Solar Energy, Vol. 201
CdS/CdTe solar cells by the screen-printing-sintering technique: Fabrication, photovoltaic properties and applications
journal, January 1988
- Ikegami, Seiji
- Solar Cells, Vol. 23, Issue 1-2
Lithium-doping inverts the nanoscale electric field at the grain boundaries in Cu 2 ZnSn(S,Se) 4 and increases photovoltaic efficiency
journal, January 2015
- Xin, H.; Vorpahl, S. M.; Collord, A. D.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 37
Determining and Controlling the Stoichiometry of Cu 2 ZnSnS 4 Photovoltaics: The Physics and Its Implications
journal, June 2016
- Yu, Kuang; Carter, Emily A.
- Chemistry of Materials, Vol. 28, Issue 12
Suppressed Deep Traps and Bandgap Fluctuations in Cu 2 CdSnS 4 Solar Cells with ≈8% Efficiency
journal, October 2019
- Hadke, Shreyash; Levcenko, Sergiu; Sai Gautam, Gopalakrishnan
- Advanced Energy Materials, Vol. 9, Issue 45
Effects of Ge Alloying on Device Characteristics of Kesterite-Based CZTSSe Thin Film Solar Cells
journal, February 2016
- Khadka, Dhruba B.; Kim, SeongYeon; Kim, JunHo
- The Journal of Physical Chemistry C, Vol. 120, Issue 8
Chemical Insights into the Instability of Cu 2 ZnSnS 4 Films during Annealing
journal, October 2011
- Scragg, Jonathan J.; Ericson, Tove; Kubart, Tomas
- Chemistry of Materials, Vol. 23, Issue 20
An Electron Acceptor Challenging Fullerenes for Efficient Polymer Solar Cells
journal, January 2015
- Lin, Yuze; Wang, Jiayu; Zhang, Zhi-Guo
- Advanced Materials, Vol. 27, Issue 7
Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials
journal, March 2014
- Yu, Kuang; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 140, Issue 12
Ab initio evaluation of Coulomb and exchange parameters for calculations
journal, October 2007
- Mosey, Nicholas J.; Carter, Emily A.
- Physical Review B, Vol. 76, Issue 15
Abundance of Cu Zn + Sn Zn and 2Cu Zn + Sn Zn defect clusters in kesterite solar cells
journal, November 2012
- Chen, Shiyou; Wang, Lin-Wang; Walsh, Aron
- Applied Physics Letters, Vol. 101, Issue 22
Synthesis, physicochemical characterization and crystallographic twinning of Li2ZnSnS4
journal, December 2008
- Lekse, Jonathan W.; Leverett, Beth M.; Lake, Charles H.
- Journal of Solid State Chemistry, Vol. 181, Issue 12
Observation of band gap fluctuations and carrier localization in Cu 2 CdGeSe 4
journal, May 2019
- Krustok, Jüri; Raadik, Taavi; Kaupmees, Reelika
- Journal of Physics D: Applied Physics, Vol. 52, Issue 28
The band gap of Cu2ZnSnSe4: Effect of order-disorder
journal, September 2014
- Rey, G.; Redinger, A.; Sendler, J.
- Applied Physics Letters, Vol. 105, Issue 11
Inorganic Crystal Structure Database
journal, August 1981
- Bergerhoff, G.; Brown, I. D.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 37, Issue a1
The role of buffer/kesterite interface recombination and minority carrier lifetime on kesterite thin film solar cells
journal, September 2016
- Courel, Maykel; Andrade-Arvizu, J. A.; Vigil-Galán, O.
- Materials Research Express, Vol. 3, Issue 9
Thermal analysis and synthesis from the melts of Cu-based quaternary compounds Cu–III–IV–VI4 and Cu2–II–IV–VI4 (II=Zn,Cd; III=Ga,In; IV=Ge,Sn; VI=Se)
journal, January 2000
- Matsushita, Hiroaki; Maeda, Takashi; Katsui, Akinori
- Journal of Crystal Growth, Vol. 208, Issue 1-4
Improvement of dye-sensitized solar cells: what we know and what we need to know
journal, January 2010
- Ning, Zhijun; Fu, Ying; Tian, He
- Energy & Environmental Science, Vol. 3, Issue 9
Physics and chemistry of CdTe/CdS thin film heterojunction photovoltaic devices: fundamental and critical aspects
journal, January 2014
- Kumar, S. Girish; Rao, K. S. R. Koteswara
- Energy Environ. Sci., Vol. 7, Issue 1
Tabulated values of the Shockley–Queisser limit for single junction solar cells
journal, June 2016
- Rühle, Sven
- Solar Energy, Vol. 130
High-efficiency crystalline silicon solar cells: status and perspectives
journal, January 2016
- Battaglia, Corsin; Cuevas, Andres; De Wolf, Stefaan
- Energy & Environmental Science, Vol. 9, Issue 5
A low-temperature order-disorder transition in Cu 2 ZnSnS 4 thin films
journal, January 2014
- Scragg, Jonathan J. S.; Choubrac, Léo; Lafond, Alain
- Applied Physics Letters, Vol. 104, Issue 4
Sodium-assisted passivation of grain boundaries and defects in Cu 2 ZnSnSe 4 thin films
journal, January 2020
- Kim, Juran; Kim, Gee Yeong; Nguyen, Trang Thi Thu
- Physical Chemistry Chemical Physics, Vol. 22, Issue 14
Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency
journal, November 2013
- Wang, Wei; Winkler, Mark T.; Gunawan, Oki
- Advanced Energy Materials, Vol. 4, Issue 7, Article No. 1301465
Status of materials and device modelling for kesterite solar cells
journal, September 2019
- Hood, Samantha N.; Walsh, Aron; Persson, Clas
- Journal of Physics: Energy, Vol. 1, Issue 4
Design of I 2 –II–IV–VI 4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend
journal, May 2014
- Wang, Congcong; Chen, Shiyou; Yang, Ji-Hui
- Chemistry of Materials, Vol. 26, Issue 11
Silicon heterojunction solar cell with interdigitated back contacts for a photoconversion efficiency over 26%
journal, March 2017
- Yoshikawa, Kunta; Kawasaki, Hayato; Yoshida, Wataru
- Nature Energy, Vol. 2, Issue 5
Predicting Band Gaps with Hybrid Density Functionals
journal, October 2016
- Garza, Alejandro J.; Scuseria, Gustavo E.
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
Improved performance of Ge-alloyed CZTGeSSe thin-film solar cells through control of elemental losses: Improved performance of CZTGeSSe solar cells
journal, December 2013
- Hages, Charles J.; Levcenco, Sergej; Miskin, Caleb K.
- Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 3
Electronic and optical properties of Cu2ZnGeX4 (X = S, Se and Te) quaternary semiconductors
journal, December 2013
- Chen, Dongguo; Ravindra, N. M.
- Journal of Alloys and Compounds, Vol. 579
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
journal, October 1991
- O'Regan, Brian; Grätzel, Michael
- Nature, Vol. 353, Issue 6346, p. 737-740
Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006
- Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
- The Journal of Chemical Physics, Vol. 125, Issue 22
Study of point defects in wide-bandgap Cu 2 CdGeS 4 microcrystals by temperature and laser power dependent photoluminescence spectroscopy
journal, May 2020
- Krustok, Jüri; Raadik, Taavi; Li, Xiaofeng
- Journal of Physics D: Applied Physics, Vol. 53, Issue 27
Fabrication of a Cu 2 ZnSn(S,Se) 4 Photovoltaic Device by a Low-Toxicity Ethanol Solution Process
journal, October 2013
- Wang, Gang; Zhao, Wangen; Cui, Yong
- ACS Applied Materials & Interfaces, Vol. 5, Issue 20
Cu-Zn disorder and band gap fluctuations in Cu 2 ZnSn(S,Se) 4 : Theoretical and experimental investigations : Cu-Zn disorder and band gap fluctuations in Cu
journal, September 2015
- Scragg, Jonathan J. S.; Larsen, Jes K.; Kumar, Mukesh
- physica status solidi (b), Vol. 253, Issue 2
Efficient, stable and scalable perovskite solar cells using poly(3-hexylthiophene)
journal, March 2019
- Jung, Eui Hyuk; Jeon, Nam Joong; Park, Eun Young
- Nature, Vol. 567, Issue 7749
Atomistic insights into the order–disorder transition in Cu 2 ZnSnS 4 solar cells from Monte Carlo simulations
journal, January 2019
- Wallace, Suzanne K.; Frost, Jarvist Moore; Walsh, Aron
- Journal of Materials Chemistry A, Vol. 7, Issue 1
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Exchange-correlation functional challenges in modeling quaternary chalcogenides
journal, August 2020
- Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Carter, Emily A.
- Physical Review B, Vol. 102, Issue 5
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Germanium Alloyed Kesterite Solar Cells with Low Voltage Deficits
journal, March 2016
- Collord, A. D.; Hillhouse, H. W.
- Chemistry of Materials, Vol. 28, Issue 7
Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency
journal, January 2016
- Saliba, Michael; Matsui, Taisuke; Seo, Ji-Youn
- Energy & Environmental Science, Vol. 9, Issue 6
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
journal, October 2013
- Stranks, S. D.; Eperon, G. E.; Grancini, G.
- Science, Vol. 342, Issue 6156, p. 341-344
Combining strong interface recombination with bandgap narrowing and short diffusion length in Cu2ZnSnS4 device modeling
journal, January 2016
- Frisk, C.; Ericson, T.; Li, S. -Y.
- Solar Energy Materials and Solar Cells, Vol. 144
Developments on CdS/CdTe photovoltaic panels at Photon Energy, Inc.
journal, October 1989
- Albright, S. P.; Jordan, J. F.; Ackerman, B.
- Solar Cells, Vol. 27, Issue 1-4
Alkali-metal-enhanced grain growth in Cu 2 ZnSnS 4 thin films
journal, January 2014
- Johnson, M.; Baryshev, S. V.; Thimsen, E.
- Energy Environ. Sci., Vol. 7, Issue 6
Determination of the structure of Cu 2 ZnGeS 4 polymorphs by lattice imaging and convergent-beam electron diffraction
journal, June 1986
- Moodie, A. F.; Whitfield, H. J.
- Acta Crystallographica Section B Structural Science, Vol. 42, Issue 3
Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu 2 ZnSnS 4
journal, January 2016
- Yu, Kuang; Carter, Emily A.
- Chemistry of Materials, Vol. 28, Issue 3
How small amounts of Ge modify the formation pathways and crystallization of kesterites
journal, January 2018
- Giraldo, S.; Saucedo, E.; Neuschitzer, M.
- Energy & Environmental Science, Vol. 11, Issue 3
Hydrazine-Processed Ge-Substituted CZTSe Solar Cells
journal, November 2012
- Bag, Santanu; Gunawan, Oki; Gokmen, Tayfun
- Chemistry of Materials, Vol. 24, Issue 23
Effect of Isovalent Substitution on the Thermoelectric Properties of the Cu 2 ZnGeSe 4– x S x Series of Solid Solutions
journal, December 2013
- Heinrich, Christophe P.; Day, Tristan W.; Zeier, Wolfgang G.
- Journal of the American Chemical Society, Vol. 136, Issue 1
Interface band gap narrowing behind open circuit voltage losses in Cu 2 ZnSnS 4 solar cells
journal, February 2017
- Crovetto, Andrea; Palsgaard, Mattias L. N.; Gunst, Tue
- Applied Physics Letters, Vol. 110, Issue 8
Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4
journal, March 2012
- Walsh, Aron; Chen, Shiyou; Wei, Su-Huai
- Advanced Energy Materials, Vol. 2, Issue 4
Fabrication of p-type kesterite Ag2ZnSnS4 thin films with a high hole mobility
journal, January 2017
- Ma, Changhao; Guo, Huafei; Zhang, Kezhi
- Materials Letters, Vol. 186
Cu2ZnGe(S1-xSex)4 – The challenge to synthesize single phase material
journal, January 2019
- Niedenzu, Sara; Gurieva, Galina; Schorr, Susan
- Thin Solid Films, Vol. 669
Direct observation of Cu, Zn cation disorder in Cu 2 ZnSnS 4 solar cell absorber material using aberration corrected scanning transmission electron microscopy : Aberration corrected STEM in Cu, Zn cation disorder in CZTS
journal, September 2012
- Mendis, Budhika G.; Shannon, Mervyn D.; Goodman, Max CJ
- Progress in Photovoltaics: Research and Applications, Vol. 22, Issue 1
Identification of Killer Defects in Kesterite Thin-Film Solar Cells
journal, February 2018
- Kim, Sunghyun; Park, Ji-Sang; Walsh, Aron
- ACS Energy Letters, Vol. 3, Issue 2
Pathways for solar photovoltaics
journal, January 2015
- Jean, Joel; Brown, Patrick R.; Jaffe, Robert L.
- Energy & Environmental Science, Vol. 8, Issue 4
Towards low-cost, environmentally friendly printed chalcopyrite and kesterite solar cells
journal, January 2014
- Azimi, Hamed; Hou, Yi; Brabec, Christoph J.
- Energy Environ. Sci., Vol. 7, Issue 6
Classification of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 Earth-Abundant Solar Cell Absorbers
journal, February 2013
- Chen, Shiyou; Walsh, Aron; Gong, Xin-Gao
- Advanced Materials, Vol. 25, Issue 11
The Consequences of Kesterite Equilibria for Efficient Solar Cells
journal, March 2011
- Redinger, Alex; Berg, Dominik M.; Dale, Phillip J.
- Journal of the American Chemical Society, Vol. 133, Issue 10
Electron-Hole Recombination in Germanium
journal, July 1952
- Hall, R. N.
- Physical Review, Vol. 87, Issue 2
Bandgap-Graded Cu 2 Zn(Sn 1– x Ge x )S 4 Thin-Film Solar Cells Derived from Metal Chalcogenide Complex Ligand Capped Nanocrystals
journal, June 2014
- Kim, Inhyuk; Kim, Kyujin; Oh, Yunjung
- Chemistry of Materials, Vol. 26, Issue 13