Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M.; Miller, Elisa M.; Scanlon, David O.; Neilson, James R.

doi:10.1021/jacs.6b03207

Title: Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs₂SnI₆ and Cs₂TeI₆

Journal Article · Tue Jun 28 00:00:00 EDT 2016 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.6b03207· OSTI ID:1268441

Maughan, Annalise E. ^[1]; Ganose, Alex M. ^[2]; Bordelon, Mitchell M. ^[1]; Miller, Elisa M. ^[3]; Scanlon, David O. ^[2]; Neilson, James R. ^[1]

Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, United States
University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Diamond Light Source, Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
Chemical and Materials Sciences Center, National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States

Vacancy-ordered double perovskites of the general formula, A₂BX₆, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX₆] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs₂SnI₆ has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs₂Sn_1-xTe_xI₆. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration and mobility. Density functional calculations of native defects in Cs₂SnI₆ reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs₂TeI₆ is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed lattice of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective based on extensive experimental and theoretical analysis provides a platform from which to understand structure-property relationships in functional perovskite halides.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: AC36-08GO28308; AC02-06CH11357; CNS-0923386; ACI-1053575

OSTI ID:: 1268441

Alternate ID(s):: OSTI ID: 1271938

Report Number(s):: NREL/JA-5900-66686

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Vol. 138 Journal Issue: 27; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 363 works

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References (118)

Dielectric properties and excitons for extended systems from hybrid functionals Paier, Joachim; Marsman, Martijn; Kresse, Georg Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.121201	journal	September 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ionic transport in hybrid lead iodide perovskite solar cells Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8497	journal	June 2015
From soft harmonic phonons to fast relaxational dynamics in ${CH}_{3} {NH}_{3} {PbBr}_{3}$ Swainson, I. P.; Stock, C.; Parker, S. F. Physical Review B, Vol. 92, Issue 10 https://doi.org/10.1103/PhysRevB.92.100303	journal	September 2015
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights Chen, Shiyou; Gong, X. G.; Walsh, Aron Applied Physics Letters, Vol. 94, Issue 4 https://doi.org/10.1063/1.3074499	journal	January 2009
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
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting Amat, Anna; Mosconi, Edoardo; Ronca, Enrico Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl5012992	journal	May 2014
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Crossover From Nanoscopic Intergranular Hopping to Conventional Charge Transport in Pyrite Thin Films Zhang, Xin; Manno, Michael; Baruth, Andrew ACS Nano, Vol. 7, Issue 3 https://doi.org/10.1021/nn4003264	journal	March 2013
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements Kresse, G.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 6, Issue 40 https://doi.org/10.1088/0953-8984/6/40/015	journal	October 1994
On the luminescence of Te⁴⁺ in A₂ZrCl₆ (A = Cs, Rb) and A₂ZrCl₆ (A = Cs, Rb, K) Donker, H.; Smit, W. M. A.; Blasse, G. Journal of Physics and Chemistry of Solids, Vol. 50, Issue 6, p. 603-609 https://doi.org/10.1016/0022-3697(89)90454-X	journal	January 1989
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions Juhás, P.; Davis, T.; Farrow, C. L. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813005190	journal	March 2013
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04467	journal	March 2014
Elastic constants and softening of acoustic modes in A2MX6-crystals observed by Brillouin scattering Henkel, W.; Pelzl, J.; H�ck, K. H. Zeitschrift f�r Physik B Condensed Matter and Quanta, Vol. 37, Issue 4 https://doi.org/10.1007/BF01352742	journal	December 1980
Structural and thermal dependence of normal-mode condensations in K ₂ TeBr ₆ Abrahams, S. C.; Ihringer, J.; Marsh, P. Acta Crystallographica Section B Structural Science, Vol. 45, Issue 1 https://doi.org/10.1107/S0108768188010493	journal	February 1989
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
B-cation arrangements in double perovskites Anderson, M.; Greenwood, K.; Taylor, G. Progress in Solid State Chemistry, Vol. 22, Issue 3 https://doi.org/10.1016/0079-6786(93)90004-B	journal	January 1993
Jahn-Teller distortion in the excited state of tellurium(IV) in Cs2MCl6 (M=Zr, Sn) Drummen, P. J. H.; Donker, H.; Smit, W. M. A. Chemical Physics Letters, Vol. 144, Issue 5-6 https://doi.org/10.1016/0009-2614(88)87296-8	journal	May 1988
Thin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs ₂ SnI ₆ Saparov, Bayrammurad; Sun, Jon-Paul; Meng, Weiwei Chemistry of Materials, Vol. 28, Issue 7 https://doi.org/10.1021/acs.chemmater.6b00433	journal	March 2016
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
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb Waghmare, U. V.; Spaldin, N. A.; Kandpal, H. C. Physical Review B, Vol. 67, Issue 12 https://doi.org/10.1103/PhysRevB.67.125111	journal	March 2003
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Organohalide lead perovskites for photovoltaic applications Gao, Peng; Grätzel, Michael; Nazeeruddin, Mohammad K. Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE00942H	journal	January 2014
MAPbI_3-xCl_x Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties Colella, Silvia; Mosconi, Edoardo; Fedeli, Paolo Chemistry of Materials, Vol. 25, Issue 22, p. 4613-4618 https://doi.org/10.1021/cm402919x	journal	November 2013
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Nature of the band gap of ${Tl}_{2} O_{3}$ Kehoe, Aoife B.; Scanlon, David O.; Watson, Graeme W. Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.233202	journal	June 2011
Perovskites Attfield, J. Paul; Lightfoot, Philip; Morris, Russell E. Dalton Transactions, Vol. 44, Issue 23 https://doi.org/10.1039/C5DT90083B	journal	January 2015
Investigation of CH ₃ NH ₃ PbI ₃ Degradation Rates and Mechanisms in Controlled Humidity Environments Using in Situ Techniques Yang, Jinli; Siempelkamp, Braden D.; Liu, Dianyi ACS Nano, Vol. 9, Issue 2 https://doi.org/10.1021/nn506864k	journal	January 2015
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500390f	journal	April 2014
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038 https://doi.org/10.1021/ic401215x	journal	July 2013
Revised values of effective ionic radii Shannon, R. D.; Prewitt, C. T. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 26, Issue 7 https://doi.org/10.1107/S0567740870003576	journal	July 1970
Influence of moisture on the preparation, crystal structure, and photophysical properties of organohalide perovskites Bass, Kelsey K.; McAnally, R. Eric; Zhou, Shiliang Chem. Commun., Vol. 50, Issue 99 https://doi.org/10.1039/C4CC05231E	journal	January 2014
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
Lattice properties of $Pb X$ $(X = S, Se, Te)$ : Experimental studies and ab initio calculations including spin-orbit effects Romero, A. H.; Cardona, M.; Kremer, R. K. Physical Review B, Vol. 78, Issue 22 https://doi.org/10.1103/PhysRevB.78.224302	journal	December 2008
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan M.; Parker, Stephen C.; Togo, Atsushi Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205203	journal	May 2014
TG and DTA investigations on hexaiodometallates Brendel, Wulf; Samartzis, Theodoros; Brendel, Claus Thermochimica Acta, Vol. 83, Issue 1, p. 167-172 https://doi.org/10.1016/0040-6031(85)85808-1	journal	January 1985
Controlled Humidity Study on the Formation of Higher Efficiency Formamidinium Lead Triiodide-Based Solar Cells Wozny, Sarah; Yang, Mengjin; Nardes, Alexandre M. Chemistry of Materials, Vol. 27, Issue 13 https://doi.org/10.1021/acs.chemmater.5b01691	journal	June 2015
Inorganic caesium lead iodide perovskite solar cells Eperon, Giles E.; Paternò, Giuseppe M.; Sutton, Rebecca J. Journal of Materials Chemistry A, Vol. 3, Issue 39 https://doi.org/10.1039/C5TA06398A	journal	January 2015
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
Atomistic origins of CH ₃ NH ₃ PbI ₃ degradation to PbI ₂ in vacuum Deretzis, I.; Alberti, A.; Pellegrino, G. Applied Physics Letters, Vol. 106, Issue 13 https://doi.org/10.1063/1.4916821	journal	March 2015
Sequential deposition as a route to high-performance perovskite-sensitized solar cells Burschka, Julian; Pellet, Norman; Moon, Soo-Jin Nature, Vol. 499, Issue 7458, p. 316-319 https://doi.org/10.1038/nature12340	journal	July 2013
$n$ -type doping of $CuIn {Se}_{2}$ and $CuGa {Se}_{2}$ Persson, Clas; Zhao, Yu-Jun; Lany, Stephan Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035211	journal	July 2005
Intrinsic White-Light Emission from Layered Hybrid Perovskites Dohner, Emma R.; Jaffe, Adam; Bradshaw, Liam R. Journal of the American Chemical Society, Vol. 136, Issue 38 https://doi.org/10.1021/ja507086b	journal	September 2014
Quantifying the Potential for Lead Pollution from Halide Perovskite Photovoltaics Fabini, Douglas The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01747	journal	August 2015
The High-Temperature Polymorphs of K ₃ AlF ₆ King, Graham; Abakumov, Artem M.; Woodward, Patrick M. Inorganic Chemistry, Vol. 50, Issue 16 https://doi.org/10.1021/ic200956a	journal	August 2011
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
Toxicity of organometal halide perovskite solar cells Babayigit, Aslihan; Ethirajan, Anitha; Muller, Marc Nature Materials, Vol. 15, Issue 3 https://doi.org/10.1038/nmat4572	journal	February 2016
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Influence of d-electron configuration on phase transitions in A2MX6 (Hexahalometallates IV) Rössler, K.; Winter, J. Chemical Physics Letters, Vol. 46, Issue 3 https://doi.org/10.1016/0009-2614(77)80653-2	journal	March 1977
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
(CH ₃ NH ₃ ) ₂ Pb(SCN) ₂ I ₂ : A More Stable Structural Motif for Hybrid Halide Photovoltaics? Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O. The Journal of Physical Chemistry Letters, Vol. 6, Issue 22 https://doi.org/10.1021/acs.jpclett.5b02177	journal	October 2015
Efficient planar heterojunction perovskite solar cells by vapour deposition Liu, Mingzhen; Johnston, Michael B.; Snaith, Henry J. Nature, Vol. 501, Issue 7467, p. 395-398 https://doi.org/10.1038/nature12509	journal	September 2013
A Piece of the Picture-Misunderstanding of Chemical Concepts Jansen, Martin; Wedig, Ulrich Angewandte Chemie International Edition, Vol. 47, Issue 52 https://doi.org/10.1002/anie.200803605	journal	December 2008
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
THE CRYSTAL STRUCTURE OF K ₂ TeBr ₆ Brown, I. D. Canadian Journal of Chemistry, Vol. 42, Issue 12 https://doi.org/10.1139/v64-409	journal	December 1964
Displacive phase transformations in K2SnBr6 Swanson, B. I. Physica Status Solidi (a), Vol. 47, Issue 1 https://doi.org/10.1002/pssa.2210470164	journal	May 1978
The optical properties of thallium-like impurities in alkali-halide crystals Ranfagni, A.; Mugnai, D.; Bacci, M. Advances in Physics, Vol. 32, Issue 6 https://doi.org/10.1080/00018738300101621	journal	January 1983
Optical-Vibrational Properties of the Cs ₂ SnX ₆ (X = Cl, Br, I) Defect Perovskites and Hole-Transport Efficiency in Dye-Sensitized Solar Cells Kaltzoglou, Andreas; Antoniadou, Maria; Kontos, Athanassios G. The Journal of Physical Chemistry C, Vol. 120, Issue 22 https://doi.org/10.1021/acs.jpcc.6b02175	journal	May 2016
Accelerating VASP electronic structure calculations using graphic processing units Hacene, Mohamed; Anciaux-Sedrakian, Ani; Rozanska, Xavier Journal of Computational Chemistry, Vol. 33, Issue 32 https://doi.org/10.1002/jcc.23096	journal	August 2012
Energy barrier at the N719-dye/CsSnI3 interface for photogenerated holes in dye-sensitized solar cells Zhang, Jin; Yu, Chunhui; Wang, Lili Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06954	journal	November 2014
Overcoming ultraviolet light instability of sensitized TiO2 with meso-superstructured organometal tri-halide perovskite solar cells Leijtens, Tomas; Eperon, Giles E.; Pathak, Sandeep Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3885	journal	December 2013
Nanocrystals of Cesium Lead Halide Perovskites (CsPbX ₃ , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut Protesescu, Loredana; Yakunin, Sergii; Bodnarchuk, Maryna I. Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/nl5048779	journal	February 2015
CsSnI₃ : Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Chung, In; Song, Jung-Hwan; Im, Jino Journal of the American Chemical Society, Vol. 134, Issue 20, p. 8579-8587 https://doi.org/10.1021/ja301539s	journal	May 2012
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Effective ionic radii in oxides and fluorides Shannon, R. D.; Prewitt, C. T. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5 https://doi.org/10.1107/S0567740869003220	journal	May 1969
Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water Mosconi, Edoardo; Azpiroz, Jon M.; De Angelis, Filippo Chemistry of Materials, Vol. 27, Issue 13 https://doi.org/10.1021/acs.chemmater.5b01991	journal	June 2015
Light induced structural changes in CH ₃ NH ₃ PbI ₃ Perovskite Solar Cells Bertoluzzi, Luca Journal of Physics: Conference Series, Vol. 609 https://doi.org/10.1088/1742-6596/609/1/012001	journal	May 2015
Localization and percolation in semiconductor alloys: GaAsN vs GaAsP Bellaiche, L.; Wei, S. -H.; Zunger, Alex Physical Review B, Vol. 54, Issue 24 https://doi.org/10.1103/PhysRevB.54.17568	journal	December 1996
Bandgap engineering of ZnSnP ₂ for high-efficiency solar cells Scanlon, David O.; Walsh, Aron Applied Physics Letters, Vol. 100, Issue 25 https://doi.org/10.1063/1.4730375	journal	June 2012
Ligand-Hole in [SnI ₆ ] Unit and Origin of Band Gap in Photovoltaic Perovskite Variant Cs ₂ SnI ₆ Xiao, Zewen; Lei, Hechang; Zhang, Xiao Bulletin of the Chemical Society of Japan, Vol. 88, Issue 9 https://doi.org/10.1246/bcsj.20150110	journal	September 2015
All-solid-state dye-sensitized solar cells with high efficiency Chung, In; Lee, Byunghong; He, Jiaqing Nature, Vol. 485, Issue 7399, p. 486-489 https://doi.org/10.1038/nature11067	journal	May 2012
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
Percolation thresholds and universal formulas van der Marck, S. C. Physical Review E, Vol. 55, Issue 2 https://doi.org/10.1103/PhysRevE.55.1514	journal	February 1997
Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.167402	journal	April 2008
Electronegativities of the Elements Gordy, Walter; Thomas, W. J. Orville The Journal of Chemical Physics, Vol. 24, Issue 2 https://doi.org/10.1063/1.1742493	journal	February 1956
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Hybrid Inorganic–Organic Materials with an Optoelectronically Active Aromatic Cation: (C ₇ H ₇ ) ₂ SnI ₆ and C ₇ H ₇ PbI ₃ Maughan, Annalise E.; Kurzman, Joshua A.; Neilson, James R. Inorganic Chemistry, Vol. 54, Issue 1 https://doi.org/10.1021/ic5025795	journal	December 2014
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
An extended Tolerance Factor approach for organic–inorganic perovskites Kieslich, Gregor; Sun, Shijing; Cheetham, Anthony K. Chemical Science, Vol. 6, Issue 6 https://doi.org/10.1039/C5SC00961H	journal	January 2015
Electronic Properties of Doped Semiconductors Shklovskii, Boris I.; Efros, Alex L. Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-662-02403-4	book	January 1984
Surfactant-assisted growth of CdS thin films for photovoltaic applications Perkins, Craig L.; Hasoon, Falah S. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 24, Issue 3 https://doi.org/10.1116/1.2194929	journal	May 2006
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 34, Issue 29 https://doi.org/10.1002/jcc.23424	journal	September 2013
Organic-Inorganic Hybrid Materials as Semiconducting Channels in Thin-Film Field-Effect Transistors Kagan, C. R.; Mitzi, D. B.; Dimitrakopoulos, C. D. Science, Vol. 286, Issue 5441, p. 945-947 https://doi.org/10.1126/science.286.5441.945	journal	October 1999
Crystal Structure and Photoconductivity of Cæsium Plumbohalides MØLler, Chr. Kn. Nature, Vol. 182, Issue 4647 https://doi.org/10.1038/1821436a0	journal	November 1958
Giant LO-TO splittings in perovskite ferroelectrics Zhong, W.; King-Smith, R. D.; Vanderbilt, David Physical Review Letters, Vol. 72, Issue 22 https://doi.org/10.1103/PhysRevLett.72.3618	journal	May 1994
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
Defect engineering of BaSnO $_{3}$ for high-performance transparent conducting oxide applications Scanlon, David O. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.161201	journal	April 2013
All-solid-state hybrid solar cells based on a new organometal halide perovskite sensitizer and one-dimensional TiO2 nanowire arrays Qiu, Jianhang; Qiu, Yongcai; Yan, Keyou Nanoscale, Vol. 5, Issue 8 https://doi.org/10.1039/c3nr00218g	journal	January 2013
Nature of the band gap of halide perovskites ABX ₃ ( A = CH ₃ NH ₃ , Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations Yuan, Ye; Xu, Run; Xu, Hai-Tao Chinese Physics B, Vol. 24, Issue 11 https://doi.org/10.1088/1674-1056/24/11/116302	journal	November 2015
Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features Ghosez, Ph.; Gonze, X.; Lambin, Ph. Physical Review B, Vol. 51, Issue 10 https://doi.org/10.1103/PhysRevB.51.6765	journal	March 1995
Origin of the large band-gap bowing in highly mismatched semiconductor alloys Wu, J.; Walukiewicz, W.; Yu, K. M. Physical Review B, Vol. 67, Issue 3 https://doi.org/10.1103/PhysRevB.67.035207	journal	January 2003
Oxidation states, atomic charges and orbital populations in transition metal complexes Aullón, Gabriel; Alvarez, Santiago Theoretical Chemistry Accounts, Vol. 123, Issue 1-2 https://doi.org/10.1007/s00214-009-0537-9	journal	March 2009
Accurate valence band maximum determination for SrTiO3(001) Chambers, S. A.; Droubay, T.; Kaspar, T. C. Surface Science, Vol. 554, Issue 2-3 https://doi.org/10.1016/j.susc.2004.02.021	journal	April 2004
Valence band hybridization in $N$ -rich ${GaN}_{1 - x} {As}_{x}$ alloys Wu, J.; Walukiewicz, W.; Yu, K. M. Physical Review B, Vol. 70, Issue 11 https://doi.org/10.1103/PhysRevB.70.115214	journal	September 2004
VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron Hutchinson, M.; Widom, M. Computer Physics Communications, Vol. 183, Issue 7 https://doi.org/10.1016/j.cpc.2012.02.017	journal	July 2012
Structural Origin of Optical Bowing in Semiconductor Alloys Zunger, Alex; Jaffe, J. E. Physical Review Letters, Vol. 51, Issue 8 https://doi.org/10.1103/PhysRevLett.51.662	journal	August 1983
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R. Journal of Solid State Chemistry, Vol. 240 https://doi.org/10.1016/j.jssc.2016.05.010	journal	August 2016
Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog Kieslich, Gregor; Sun, Shijing; Cheetham, Anthony K. Chem. Sci., Vol. 5, Issue 12 https://doi.org/10.1039/C4SC02211D	journal	January 2014
Temperature-Dependent Polarization in Field-Effect Transport and Photovoltaic Measurements of Methylammonium Lead Iodide Labram, John G.; Fabini, Douglas H.; Perry, Erin E. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01669	journal	August 2015
Intrinsic defects in a photovoltaic perovskite variant Cs ₂ SnI ₆ Xiao, Zewen; Zhou, Yuanyuan; Hosono, Hideo Physical Chemistry Chemical Physics, Vol. 17, Issue 29 https://doi.org/10.1039/C5CP03102H	journal	January 2015
Lattice dynamics study of lead chalcogenides Bencherif, Y.; Boukra, A.; Zaoui, A. Infrared Physics & Technology, Vol. 54, Issue 1 https://doi.org/10.1016/j.infrared.2010.11.001	journal	January 2011
The influence of distortion of the Te(IV) coordination octahedron on its luminescence Blasse, G.; Dirksen, G. J.; Abriel, W. Chemical Physics Letters, Vol. 136, Issue 5 https://doi.org/10.1016/0009-2614(87)80287-7	journal	May 1987
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Cs ₂ AgBiX ₆ (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors McClure, Eric T.; Ball, Molly R.; Windl, Wolfgang Chemistry of Materials, Vol. 28, Issue 5 https://doi.org/10.1021/acs.chemmater.5b04231	journal	February 2016
Lead-free solid-state organic–inorganic halide perovskite solar cells Hao, Feng; Stoumpos, Constantinos C.; Cao, Duyen Hanh Nature Photonics, Vol. 8, Issue 6 https://doi.org/10.1038/nphoton.2014.82	journal	May 2014
Structure of Methylammonium Lead Iodide Within Mesoporous Titanium Dioxide: Active Material in High-Performance Perovskite Solar Cells Choi, Joshua J.; Yang, Xiaohao; Norman, Zachariah M. Nano Letters, Vol. 14, Issue 1, p. 127-133 https://doi.org/10.1021/nl403514x	journal	December 2013
Alkylammonium lead halides. Part 2. CH ₃ NH ₃ PbX ₃ (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation Knop, Osvald; Wasylishen, Roderick E.; White, Mary Anne Canadian Journal of Chemistry, Vol. 68, Issue 3 https://doi.org/10.1139/v90-063	journal	March 1990
Observation and Mediation of the Presence of Metallic Lead in Organic–Inorganic Perovskite Films Sadoughi, Golnaz; Starr, David E.; Handick, Evelyn ACS Applied Materials & Interfaces, Vol. 7, Issue 24 https://doi.org/10.1021/acsami.5b02237	journal	June 2015
Air-Stable Molecular Semiconducting Iodosalts for Solar Cell Applications: Cs₂SnI₆ as a Hole Conductor Lee, Byunghong; Stoumpos, Constantinos C.; Zhou, Nanjia Journal of the American Chemical Society, Vol. 136, Issue 43, p. 15379-15385 https://doi.org/10.1021/ja508464w	journal	October 2014
A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M. Journal of the American Chemical Society, Vol. 138, Issue 7 https://doi.org/10.1021/jacs.5b13294	journal	February 2016
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
An inversion layer at the surface of n-type iron pyrite Limpinsel, Moritz; Farhi, Nima; Berry, Nicholas Energy & Environmental Science, Vol. 7, Issue 6 https://doi.org/10.1039/c3ee43169j	journal	January 2014
A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results Wang, Jun; Toby, Brian H.; Lee, Peter L. Review of Scientific Instruments, Vol. 79, Issue 8 https://doi.org/10.1063/1.2969260	journal	August 2008

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