Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies
Abstract
Approximately 33,000 valence-precise, ordered inorganic compounds tabulated in the Inorganic Crystal Structure Database have been screened for their potential as photovoltaic (PV) absorbers. This has been accomplished through the use of proxies for charge carrier mobilities and optical absorption properties from electronic structure calculations, in addition to constraints on thermodynamic stability. Preliminary screening of computed properties tabulated in the Materials Project Database, with subsequent high(er)-fidelity electronic structure calculations of optical properties and band gap corrections, indicates ≈200 known compounds on or near the convex hull which exhibit spectroscopic limited maximum efficiency (SLME) in excess of 25% for a 500 nm thin film, in addition to possessing low effective masses for both electrons and holes. Among the predicted high performers are nearly all the typical commercial inorganic thin-film PV materials and several previously unexplored candidates. The new candidates are drawn from a diverse set of chemical and structural families, including many chalcogenides and pnictides as well as antiperovskites, skutterudites, and semiconducting intermetallics. Here, carrier effective masses, SLME, corrected band gaps, and other relevant information for ≈800 compounds are made available for further analyses via the Materials Project MPContribs Framework.
- Authors:
-
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1599728
- Grant/Contract Number:
- SC0012541; DGE-1144085; DMR-1720256; CNS-1725797
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 5; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Fabini, Douglas H., Koerner, Mitchell, and Seshadri, Ram. Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. United States: N. p., 2019.
Web. doi:10.1021/acs.chemmater.8b04542.
Fabini, Douglas H., Koerner, Mitchell, & Seshadri, Ram. Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. United States. https://doi.org/10.1021/acs.chemmater.8b04542
Fabini, Douglas H., Koerner, Mitchell, and Seshadri, Ram. Mon .
"Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies". United States. https://doi.org/10.1021/acs.chemmater.8b04542. https://www.osti.gov/servlets/purl/1599728.
@article{osti_1599728,
title = {Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies},
author = {Fabini, Douglas H. and Koerner, Mitchell and Seshadri, Ram},
abstractNote = {Approximately 33,000 valence-precise, ordered inorganic compounds tabulated in the Inorganic Crystal Structure Database have been screened for their potential as photovoltaic (PV) absorbers. This has been accomplished through the use of proxies for charge carrier mobilities and optical absorption properties from electronic structure calculations, in addition to constraints on thermodynamic stability. Preliminary screening of computed properties tabulated in the Materials Project Database, with subsequent high(er)-fidelity electronic structure calculations of optical properties and band gap corrections, indicates ≈200 known compounds on or near the convex hull which exhibit spectroscopic limited maximum efficiency (SLME) in excess of 25% for a 500 nm thin film, in addition to possessing low effective masses for both electrons and holes. Among the predicted high performers are nearly all the typical commercial inorganic thin-film PV materials and several previously unexplored candidates. The new candidates are drawn from a diverse set of chemical and structural families, including many chalcogenides and pnictides as well as antiperovskites, skutterudites, and semiconducting intermetallics. Here, carrier effective masses, SLME, corrected band gaps, and other relevant information for ≈800 compounds are made available for further analyses via the Materials Project MPContribs Framework.},
doi = {10.1021/acs.chemmater.8b04542},
journal = {Chemistry of Materials},
number = 5,
volume = 31,
place = {United States},
year = {Mon Feb 25 00:00:00 EST 2019},
month = {Mon Feb 25 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Bismuth chalcohalides and oxyhalides as optoelectronic materials
journal, March 2016
- Shi, Hongliang; Ming, Wenmei; Du, Mao-Hua
- Physical Review B, Vol. 93, Issue 10
First-principles analysis of electron transport in
journal, May 2017
- Krishnaswamy, Karthik; Himmetoglu, Burak; Kang, Youngho
- Physical Review B, Vol. 95, Issue 20
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
Crystal structure of disodium phyllotriarsenidodialuminate, Na 2 Al 2 As 3
journal, December 1991
- Cordier, G.; Ochmann, H.
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 197, Issue 1-4
High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials
journal, June 2011
- Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie
- ACS Combinatorial Science, Vol. 13, Issue 4
Electronic structure and photovoltaic application of BiI 3
journal, September 2015
- Lehner, Anna J.; Wang, Hengbin; Fabini, Douglas H.
- Applied Physics Letters, Vol. 107, Issue 13
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Crystal structure of sodium barium phosphide, NaBaP
journal, March 1996
- ,
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 211, Issue 3
Three-Dimensional Spin Texture in Hybrid Perovskites and Its Impact on Optical Transitions
journal, May 2018
- Zhang, Xie; Shen, Jimmy-Xuan; Van de Walle, Chris G.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 11
Thin-film Sb2Se3 photovoltaics with oriented one-dimensional ribbons and benign grain boundaries
journal, May 2015
- Zhou, Ying; Wang, Liang; Chen, Shiyou
- Nature Photonics, Vol. 9, Issue 6
Photovoltaic properties of SnS based solar cells
journal, November 2006
- Ramakrishna Reddy, K. T.; Koteswara Reddy, N.; Miles, R. W.
- Solar Energy Materials and Solar Cells, Vol. 90, Issue 18-19, p. 3041-3046
Über die Cäsium- und Kalium-Bleihalogenide
journal, January 1893
- Wells, H. L.
- Zeitschrift für anorganische Chemie, Vol. 3, Issue 1
Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations
journal, July 2017
- Ward, Logan; Liu, Ruoqian; Krishna, Amar
- Physical Review B, Vol. 96, Issue 2
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009
- Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
- Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites
journal, April 2014
- Kim, M.; Im, J.; Freeman, A. J.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 19
Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn 4+ or Sb 5+
journal, March 2004
- Mizoguchi, Hiroshi; Eng, Hank W.; Woodward, Patrick M.
- Inorganic Chemistry, Vol. 43, Issue 5
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
Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell
journal, December 2011
- Semonin, O. E.; Luther, J. M.; Choi, S.
- Science, Vol. 334, Issue 6062
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3
journal, September 2016
- Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S.
- Journal of the American Chemical Society, Vol. 138, Issue 36
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
journal, January 2016
- Ganose, Alex M.; Butler, Keith T.; Walsh, Aron
- Journal of Materials Chemistry A, Vol. 4, Issue 6
Syntheses, Structures, and Theoretical Study of LaCuSTe and SmCuSTe
journal, December 1999
- Huang, Fu Qiang; Ibers, James A.
- Inorganic Chemistry, Vol. 38, Issue 26
Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH 3 NH 3 PbI 3
journal, November 2015
- Zheng, Fan; Tan, Liang Z.; Liu, Shi
- Nano Letters, Vol. 15, Issue 12
Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012
- Yu, Liping; Kokenyesi, Robert S.; Keszler, Douglas A.
- Advanced Energy Materials, Vol. 3, Issue 1
Computational Screening of All Stoichiometric Inorganic Materials
journal, October 2016
- Davies, Daniel W.; Butler, Keith T.; Jackson, Adam J.
- Chem, Vol. 1, Issue 4
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI 3 and CsPbI 3 : Implications for Main-Group Halide Perovskite Photovoltaics
journal, November 2014
- Brgoch, Jakoah; Lehner, Anna J.; Chabinyc, Michael
- The Journal of Physical Chemistry C, Vol. 118, Issue 48
Synthesis and single crystal structures of ternary phosphides Li4SrP2 and AAeP (A=Li, Na; Ae=Sr, Ba)
journal, February 2007
- Dong, Yongkwan; DiSalvo, Francis J.
- Journal of Solid State Chemistry, Vol. 180, Issue 2
Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite
journal, October 2017
- Yin, Yuan; Huang, Yang; Wu, Yelong
- Chemistry of Materials, Vol. 29, Issue 21
Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part II [1]. Analysis of the Inorganic Crystal Structure Database (ICSD)
journal, August 2005
- Baburin, I. A.; Blatov, V. A.; Carlucci, L.
- Journal of Solid State Chemistry, Vol. 178, Issue 8
Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
journal, December 2018
- He, Xin; Singh, David J.; Boon-on, Patsorn
- Journal of the American Chemical Society, Vol. 140, Issue 51
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites
journal, July 2017
- Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe
- Science Advances, Vol. 3, Issue 7
How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr 3 Cells
journal, June 2015
- Kulbak, Michael; Cahen, David; Hodes, Gary
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 13
Distortions in Octahedrally Coordinated d 0 Transition Metal Oxides: A Continuous Symmetry Measures Approach
journal, July 2006
- Ok, Kang Min; Halasyamani, P. Shiv; Casanova, David
- Chemistry of Materials, Vol. 18, Issue 14
Proxies from Ab Initio Calculations for Screening Efficient Ce 3+ Phosphor Hosts
journal, August 2013
- Brgoch, Jakoah; DenBaars, Steven P.; Seshadri, Ram
- The Journal of Physical Chemistry C, Vol. 117, Issue 35
Zintl-Phasen mit komplexen Anionen: Sr3Si2As4 und Sr3Ge2As4
journal, June 1980
- Eisenmann, Brigitte; Schäfer, Herbert
- Angewandte Chemie, Vol. 92, Issue 6
Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis
journal, August 2017
- Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan
- Physical Review Applied, Vol. 8, Issue 2
Soluble Direct-Band-Gap Semiconductors LiAsS 2 and NaAsS 2 : Large Electronic Structure Effects from Weak As⋅⋅⋅S Interactions and Strong Nonlinear Optical Response
journal, September 2008
- Bera, Tarun K.; Song, Jung-Hwan; Freeman, Arthur J.
- Angewandte Chemie International Edition, Vol. 47, Issue 41
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Exploring the PbS–Bi 2 S 3 Series for Next Generation Energy Conversion Materials
journal, May 2017
- Savory, Christopher N.; Ganose, Alex M.; Scanlon, David O.
- Chemistry of Materials, Vol. 29, Issue 12
Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI
journal, May 2018
- Ganose, Alex M.; Matsumoto, Saya; Buckeridge, John
- Chemistry of Materials, Vol. 30, Issue 11
Untersuchungen an metallischen Systemen mit Flu�spatphasen
journal, January 1960
- Nowotny, H.; Holub, F.
- Monatshefte f�r Chemie, Vol. 91, Issue 5
Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
journal, September 2016
- Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M.
- APL Materials, Vol. 4, Issue 9
Effective mass and intrinsic concentration in silicon
journal, November 1967
- Barber, H. D.
- Solid-State Electronics, Vol. 10, Issue 11
Low Carrier Density Metal Realized in Candidate Line-Node Dirac Semimetals CaAgP and CaAgAs
journal, December 2016
- Okamoto, Yoshihiko; Inohara, Takumi; Yamakage, Ai
- Journal of the Physical Society of Japan, Vol. 85, Issue 12
6.5% Certified Efficiency Sb 2 Se 3 Solar Cells Using PbS Colloidal Quantum Dot Film as Hole-Transporting Layer
journal, August 2017
- Chen, Chao; Wang, Liang; Gao, Liang
- ACS Energy Letters, Vol. 2, Issue 9
Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010
- Du, Mao-Hua; Singh, David J.
- Physical Review B, Vol. 81, Issue 14
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
Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals
journal, May 2018
- Frohna, Kyle; Deshpande, Tejas; Harter, John
- Nature Communications, Vol. 9, Issue 1
Chalcogenide Perovskites for Photovoltaics
journal, December 2014
- Sun, Yi-Yang; Agiorgousis, Michael L.; Zhang, Peihong
- Nano Letters, Vol. 15, Issue 1
The crystal structure of NaBiS2 and KBiS2
journal, January 1944
- Boon, J. W.
- Recueil des Travaux Chimiques des Pays-Bas, Vol. 63, Issue 2
Crystal structure of barium antimonide oxide, Ba4Sb2O
journal, January 1996
- Röhr, C.; George, R.
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 211, Issue 7
Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects
journal, September 2016
- Fabini, Douglas H.; Labram, John G.; Lehner, Anna J.
- Inorganic Chemistry, Vol. 56, Issue 1
Photovoltaic characteristics of thin films of Cu2SnS3
journal, August 1987
- Kuku, Titilayo A.; Fakolujo, Olaosebikan A.
- Solar Energy Materials, Vol. 16, Issue 1-3
The electron effective mass in heavily doped GaAs
journal, June 1979
- Raymond, A.; Robert, J. L.; Bernard, C.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 12
Structural and Optoelectronic Characterization of RF Sputtered ZnSnN 2
journal, February 2013
- Lahourcade, Lise; Coronel, Naomi C.; Delaney, Kris T.
- Advanced Materials, Vol. 25, Issue 18
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
Above-bandgap voltages from ferroelectric photovoltaic devices
journal, January 2010
- Yang, S. Y.; Seidel, J.; Byrnes, S. J.
- Nature Nanotechnology, Vol. 5, Issue 2
How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis
journal, September 2014
- Hautier, Geoffroy; Miglio, Anna; Waroquiers, David
- Chemistry of Materials, Vol. 26, Issue 19
CsSnI3 : Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions
journal, May 2012
- Chung, In; Song, Jung-Hwan; Im, Jino
- Journal of the American Chemical Society, Vol. 134, Issue 20, p. 8579-8587
To the explanation of the “white” line in the X-ray K-absorption spectrum of sulfur in NaBiS2
journal, July 2009
- Gabrelian, B. V.; Lavrentyev, A. A.; Nikiforov, I. Ya.
- Bulletin of the Russian Academy of Sciences: Physics, Vol. 73, Issue 7
K2Ag4Se3, Darstellung und kristallstruktur
journal, February 1982
- Bronger, W.; Schils, H.
- Journal of the Less Common Metals, Vol. 83, Issue 2
Synthesis, crystal structure and transport properties of skutterudite-related CoSn1.5Se1.5
journal, June 2009
- Laufek, F.; Navrátil, J.; Plášil, J.
- Journal of Alloys and Compounds, Vol. 479, Issue 1-2
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
ABX-Verbindungen mit Ni2In-Struktur Darstellung und Struktur der Verbindungen CaCuP(As), SrCuP(As), SrAgP(As) und EuCuAs / ABX Compounds with the Structure Ni2In Preparation and Crystal Structure of CaCuP(As), SrCuP(As), SrAgP(As), and EuCuAs
journal, September 1978
- Mewis, Albrecht
- Zeitschrift für Naturforschung B, Vol. 33, Issue 9
Quantum-Sized PbS, CdS, Ag2S, Sb2S3, and Bi2S3 Particles as Sensitizers for Various Nanoporous Wide-Bandgap Semiconductors
journal, March 1994
- Vogel, R.; Hoyer, P.; Weller, H.
- The Journal of Physical Chemistry, Vol. 98, Issue 12, p. 3183-3188
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012
- Persson, Kristin A.; Waldwick, Bryn; Lazic, Predrag
- Physical Review B, Vol. 85, Issue 23
A search model for topological insulators with high-throughput robustness descriptors
journal, May 2012
- Yang, Kesong; Setyawan, Wahyu; Wang, Shidong
- Nature Materials, Vol. 11, Issue 7
Efficient Band Gap Prediction for Solids
journal, November 2010
- Chan, M. K. Y.; Ceder, G.
- Physical Review Letters, Vol. 105, Issue 19
Energy Structure and Quantized Hall Effect of Two-Dimensional Holes
journal, July 1983
- Stormer, H. L.; Schlesinger, Z.; Chang, A.
- Physical Review Letters, Vol. 51, Issue 2
Simultaneous Refinement of two Components of an Exsolution Intergrowth: Crystal Structures of the Lindstromite - Krupkaite pair
journal, April 2008
- Topa, D.; Petricek, V.; Dusek, M.
- The Canadian Mineralogist, Vol. 46, Issue 2
Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI 3
journal, October 2014
- Xu, Peng; Chen, Shiyou; Xiang, Hong-Jun
- Chemistry of Materials, Vol. 26, Issue 20
Charge ordering in Ag2BiO3
journal, March 2006
- Oberndorfer, Christian P. M.; Dinnebier, Robert E.; Ibberson, Richard M.
- Solid State Sciences, Vol. 8, Issue 3-4
Darstellung und Kristallstruktur der Strontium- und Bariumpnictidoxide Sr4P2O, Sr4As2O, Ba4P2O und Ba4As2O
journal, May 1991
- Hadenfeldt, C.; Tersch�ren, H. -U.
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 597, Issue 1
Dielectric-Constant-Enhanced Hall Mobility in Complex Oxides
journal, June 2012
- Siemons, Wolter; McGuire, Michael A.; Cooper, Valentino R.
- Advanced Materials, Vol. 24, Issue 29
Solution-Processed Heterojunction Solar Cells Based on p-type PbS Quantum Dots and n-type Bi2S3 Nanocrystals
journal, July 2011
- Rath, Arup K.; Bernechea, Maria; Martinez, Luis
- Advanced Materials, Vol. 23, Issue 32
An ab initio electronic transport database for inorganic materials
journal, July 2017
- Ricci, Francesco; Chen, Wei; Aydemir, Umut
- Scientific Data, Vol. 4, Issue 1
Α B 2 X 2 - Verbindungen mit CaAl 2 Si 2 -Struktur: X. Zur Struktur neuer ternärer Erdalkaliphosphide und -arsenide
journal, December 1984
- Klüfers, Peter; Mewis, Albrecht
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 169, Issue 1-4
All-solid-state dye-sensitized solar cells with high efficiency
journal, May 2012
- Chung, In; Lee, Byunghong; He, Jiaqing
- Nature, Vol. 485, Issue 7399, p. 486-489
First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites
journal, September 2018
- Zhang, Xie; Shen, Jimmy-Xuan; Wang, Wennie
- ACS Energy Letters, Vol. 3, Issue 10
Predicted bulk photovoltaic effect in hydrogenated Zintl compounds
journal, January 2018
- Brehm, John A.
- Journal of Materials Chemistry C, Vol. 6, Issue 6
Search for isotypism in crystal structures by means of the graph theory
journal, March 2000
- Blatov, V. A.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 56, Issue 2
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
journal, August 2014
- Castelli, Ivano E.; Hüser, Falco; Pandey, Mohnish
- Advanced Energy Materials, Vol. 5, Issue 2
Synthesis and Rietveld refinement of skutterudite-related phase CoSn 1.5 Te 1.5
journal, March 2008
- Laufek, F.; Návrátil, J.; Goliáš, V.
- Powder Diffraction, Vol. 23, Issue 1
Structure des compos�s NaSbS2? et NaSbS2?. Etude de l'influence de la paire electronique E de I'antimonine III dans Ia transition NaSbS2? ? NaSbS2?
journal, November 1978
- Olivier-Fourcade, J.; Philippot, E.; Maurin, M.
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 446, Issue 1
Sr 11 InSb 9 grown from molten In
journal, August 2007
- Hullmann, Jonathan; Xia, Shengqing; Bobev, Svilen
- Acta Crystallographica Section E Structure Reports Online, Vol. 63, Issue 9
Beitrag zur Kristallchemie komplexer Wismutchalkogenverbindungen
journal, July 1955
- Gattow, G.; Zemann, J.
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 279, Issue 5-6
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
�ber Alkalithiowismutate(III)
journal, July 1955
- Glemser, Oskar; Filcek, Martin
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 279, Issue 5-6
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015
- Gautier, Romain; Zhang, Xiuwen; Hu, Linhua
- Nature Chemistry, Vol. 7, Issue 4
A Simple Computational Proxy for Screening Magnetocaloric Compounds
journal, February 2017
- Bocarsly, Joshua D.; Levin, Emily E.; Garcia, Christina A. C.
- Chemistry of Materials, Vol. 29, Issue 4
Enhanced absorption and carrier collection in Si wire arrays for photovoltaic applications
journal, February 2010
- Kelzenberg, Michael D.; Boettcher, Shannon W.; Petykiewicz, Jan A.
- Nature Materials, Vol. 9, Issue 3, p. 239-244
First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2
journal, November 2014
- Brehm, John A.; Young, Steve M.; Zheng, Fan
- The Journal of Chemical Physics, Vol. 141, Issue 20
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
journal, February 2017
- Zhao, Xin-Gang; Yang, Ji-Hui; Fu, Yuhao
- Journal of the American Chemical Society, Vol. 139, Issue 7
Identifying Short-Range Disorder in Crystalline Bulk Cu 2 SnS 3 Phases: A Solid-State Nuclear Magnetic Resonance Spectroscopic Investigation
journal, August 2018
- Pogue, Elizabeth Ann; Paris, Michael; Sutrisno, Andre
- Chemistry of Materials, Vol. 30, Issue 19
X-ray structure determination of pseudomerohedrally twinned CoGe 1.5 S 1.5 and CoGe 1.5 Se 1.5 , absorption correction
journal, May 1996
- ,
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 211, Issue 5
Bismuth in Ag2BiO3: Tetravalent or Internally Disproportionated?
journal, October 1999
- Deibele, S.; Jansen, M.
- Journal of Solid State Chemistry, Vol. 147, Issue 1
High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells
journal, September 2018
- Linghu, Jiajun; Yang, Tong; Luo, Yongzheng
- ACS Applied Materials & Interfaces, Vol. 10, Issue 38
Crystal Structure and Photoconductivity of Cæsium Plumbohalides
journal, November 1958
- MØLler, Chr. Kn.
- Nature, Vol. 182, Issue 4647
Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening
journal, May 2017
- Brandt, Riley E.; Poindexter, Jeremy R.; Gorai, Prashun
- Chemistry of Materials, Vol. 29, Issue 11
Crystal space analysis by means of Voronoi–Dirichlet polyhedra
journal, November 1995
- Blatov, V. A.; Shevchenko, A. P.; Serenzhkin, V. N.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 6
Inorganic structure types with revised space groups. I
journal, August 1991
- Cenzual, K.; Gelato, L. M.; Penzo, M.
- Acta Crystallographica Section B Structural Science, Vol. 47, Issue 4
THE STRUCTURAL ROLE OF EXCESS Cu AND Pb IN GLADITE AND KRUPKAITE BASED ON NEW REFINEMENTS OF THEIR STRUCTURE
journal, August 2002
- Topa, D.; Makovicky, E.; Balic-Zunic, T.
- The Canadian Mineralogist, Vol. 40, Issue 4
Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides
journal, August 2017
- Rangel, Tonatiuh; Fregoso, Benjamin M.; Mendoza, Bernardo S.
- Physical Review Letters, Vol. 119, Issue 6
User applications driven by the community contribution framework MPContribs in the Materials Project: MPCONTRIBS-DRIVEN USER APPLICATIONS
journal, October 2015
- Huck, P.; Gunter, D.; Cholia, S.
- Concurrency and Computation: Practice and Experience, Vol. 28, Issue 7
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
journal, May 2015
- Brandt, Riley E.; Stevanović, Vladan; Ginley, David S.
- MRS Communications, Vol. 5, Issue 2
Ternäre Pnictide und Chalkogenide von Alkalimetallen und IB-bzw. IIB-Elementen / On Ternary Pnictides and Chalkogenides of Alkaline Metals and IB-resp. II B-Elements
journal, April 1978
- Savelsberg, Gerhard
- Zeitschrift für Naturforschung B, Vol. 33, Issue 4
Die Kristallstruktur von β-NaSbS2 / The Crystal Structure of β-NaSbS2
journal, August 1978
- Volk, Klaus; Schäfer, Herbert
- Zeitschrift für Naturforschung B, Vol. 33, Issue 8
Solution-Processed Antimony Selenide Heterojunction Solar Cells
journal, February 2014
- Zhou, Ying; Leng, Meiying; Xia, Zhe
- Advanced Energy Materials, Vol. 4, Issue 8
Giant Rashba-type spin splitting in bulk BiTeI
journal, June 2011
- Ishizaka, K.; Bahramy, M. S.; Murakawa, H.
- Nature Materials, Vol. 10, Issue 7
Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
journal, September 2011
- O’Keeffe, Michael; Yaghi, Omar M.
- Chemical Reviews, Vol. 112, Issue 2, p. 675-702
Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride
journal, March 2017
- Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.
- Physical Review B, Vol. 95, Issue 11
Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures
journal, February 2017
- Liang, Fei; Kang, Lei; Lin, Zheshuai
- Coordination Chemistry Reviews, Vol. 333
A computational framework for automation of point defect calculations
journal, April 2017
- Goyal, Anuj; Gorai, Prashun; Peng, Haowei
- Computational Materials Science, Vol. 130
Synthesis, structure, and properties of anti-perovskite nitrides Ca3MN, M=P, As, Sb, Bi, Ge, Sn, and Pb
journal, February 1992
- Chern, Ming Y.; Vennos, D. A.; Disalvo, F. J.
- Journal of Solid State Chemistry, Vol. 96, Issue 2
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Preparation and characterization of the skutterudite-related phases CoGe1.5S1.5 and CoGe1.5Se1.5
journal, September 1977
- Korenstein, R.; Soled, S.; Wold, A.
- Inorganic Chemistry, Vol. 16, Issue 9
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012
- Yu, Liping; Zunger, Alex
- Physical Review Letters, Vol. 108, Issue 6
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
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
Zur Kenntnis der inversen Perowskite M3TO (M= Ca, Sr, Yb; T= Si, Ge, Sn, Pb)
journal, February 2004
- Velden, A.; Jansen, M.
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 630, Issue 2
Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013
- Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand
- Nature Communications, Vol. 4, Issue 1
Self-consistent approximation to the Kohn-Sham exchange potential
journal, March 1995
- Gritsenko, Oleg; van Leeuwen, Robert; van Lenthe, Erik
- Physical Review A, Vol. 51, Issue 3
Sodium antimony sulfide (NaSbS 2 ): Turning an unexpected impurity into a promising, environmentally friendly novel solar absorber material
journal, November 2016
- Rahayu, Siti Utari; Chou, Chia-Ling; Suriyawong, Nipapon
- APL Materials, Vol. 4, Issue 11
CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption
journal, November 2016
- Heo, Jaeseok; Yu, Liping; Altschul, Emmeline
- Chemistry of Materials, Vol. 29, Issue 6
AB2X2-Verbindungen im CaAl2Si2-Typ, VIII [1] / AB2X2 Compounds with the CaAl2Si2 Structure, VIII [1]
journal, October 1980
- Klüfers, Peter; Neumann, Hermann; Mewis, Albrecht
- Zeitschrift für Naturforschung B, Vol. 35, Issue 10
Linear optical properties in the projector-augmented wave methodology
journal, January 2006
- Gajdoš, M.; Hummer, K.; Kresse, G.
- Physical Review B, Vol. 73, Issue 4
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
journal, May 2018
- Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.
- Computer Physics Communications, Vol. 226
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013
- Saal, James E.; Kirklin, Scott; Aykol, Muratahan
- JOM, Vol. 65, Issue 11
Mixed Valence Perovskite Cs 2 Au 2 I 6 : A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency
journal, February 2018
- Debbichi, Lamjed; Lee, Songju; Cho, Hyunyoung
- Advanced Materials, Vol. 30, Issue 12
Crystal and Electronic Structures of Complex Bismuth Iodides A 3 Bi 2 I 9 ( A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics
journal, October 2015
- Lehner, Anna J.; Fabini, Douglas H.; Evans, Hayden A.
- Chemistry of Materials, Vol. 27, Issue 20
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong
- Computational Materials Science, Vol. 58
High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices
journal, January 2018
- Kuhar, Korina; Pandey, Mohnish; Thygesen, Kristian S.
- ACS Energy Letters, Vol. 3, Issue 2
Octahedral tilting instabilities in inorganic halide perovskites
journal, February 2018
- Bechtel, Jonathon S.; Van der Ven, Anton
- Physical Review Materials, Vol. 2, Issue 2
Research Update: Towards designed functionalities in oxide-based electronic materials
journal, August 2015
- Rondinelli, James M.; Poeppelmeier, Kenneth R.; Zunger, Alex
- APL Materials, Vol. 3, Issue 8
A redetermination of the crystal structure of aikinite [BiS 2 /S/ Cu IV Pb VII ]
journal, December 1970
- Ohmasa, Masaaki; Nowacki, Werner
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 132, Issue 1-6
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
A Community Contribution Framework for Sharing Materials Data with Materials Project
conference, August 2015
- Huck, Patrick; Jain, Anubhav; Gunter, Dan
- 2015 IEEE 11th International Conference on e-Science (e-Science)
Works referencing / citing this record:
Lead-free hybrid organic-inorganic perovskites for solar cell applications
journal, January 2020
- Tuoc, Vu Ngoc; Huan, Tran Doan
- The Journal of Chemical Physics, Vol. 152, Issue 1
Computational screening of magnetocaloric alloys
text, January 2019
- Garcia, Christina A. C.; Bocarsly, Joshua D.; Seshadri, Ram
- arXiv