Crystal structure, stability, and optoelectronic properties of the organic-inorganic wide-band-gap perovskite CH 3 NH 3 BaI 3 : Candidate for transparent conductor applications

Kumar, Akash; Balasubramaniam, K. R.; Kangsabanik, Jiban; Vikram,; Alam, Aftab

doi:10.1103/PhysRevB.94.180105

Title: Crystal structure, stability, and optoelectronic properties of the organic-inorganic wide-band-gap perovskite ${CH}_{3} {NH}_{3} {BaI}_{3}$ : Candidate for transparent conductor applications

Journal Article · Wed Nov 23 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.180105· OSTI ID:1333343

Kumar, Akash; Balasubramaniam, K. R.; Kangsabanik, Jiban; Vikram,; Alam, Aftab

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1333343

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 94 Journal Issue: 18; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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References (37)

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
Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells Noh, Jun Hong; Im, Sang Hyuk; Heo, Jin Hyuck Nano Letters, Vol. 13, Issue 4, p. 1764-1769 https://doi.org/10.1021/nl400349b	journal	March 2013
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
Band gap engineering strategy via polarization rotation in perovskite ferroelectrics Wang, Fenggong; Grinberg, Ilya; Rappe, Andrew M. Applied Physics Letters, Vol. 104, Issue 15 https://doi.org/10.1063/1.4871707	journal	April 2014
Chloride Inclusion and Hole Transport Material Doping to Improve Methyl Ammonium Lead Bromide Perovskite-Based High Open-Circuit Voltage Solar Cells Edri, Eran; Kirmayer, Saar; Kulbak, Michael The Journal of Physical Chemistry Letters, Vol. 5, Issue 3, p. 429-433 https://doi.org/10.1021/jz402706q	journal	January 2014
Nontemplate Synthesis of CH ₃ NH ₃ PbBr ₃ Perovskite Nanoparticles Schmidt, Luciana C.; Pertegás, Antonio; González-Carrero, Soranyel Journal of the American Chemical Society, Vol. 136, Issue 3 https://doi.org/10.1021/ja4109209	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals Pazoki, Meysam; Jacobsson, T. Jesper; Hagfeldt, Anders Physical Review B, Vol. 93, Issue 14 https://doi.org/10.1103/PhysRevB.93.144105	journal	April 2016
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
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide Brivio, Federico; Frost, Jarvist M.; Skelton, Jonathan M. Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevB.92.144308	journal	October 2015
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
Bulk photovoltaic effect in BaTiO3 Koch, W. T. H.; Munser, R.; Ruppel, W. Solid State Communications, Vol. 17, Issue 7 https://doi.org/10.1016/0038-1098(75)90735-8	journal	October 1975
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
Interface engineering of highly efficient perovskite solar cells Zhou, H.; Chen, Q.; Li, G. Science, Vol. 345, Issue 6196 https://doi.org/10.1126/science.1254050	journal	July 2014
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
Band offsets of wide-band-gap oxides and implications for future electronic devices Robertson, John Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 18, Issue 3 https://doi.org/10.1116/1.591472	journal	January 2000
CH ₃ NH ₃ PbI ₃ Perovskite/Fullerene Planar-Heterojunction Hybrid Solar Cells Jeng, Jun-Yuan; Chiang, Yi-Fang; Lee, Mu-Huan Advanced Materials, Vol. 25, Issue 27 https://doi.org/10.1002/adma.201301327	journal	June 2013
Structurally Tailored Organic−Inorganic Perovskites: Optical Properties and Solution-Processed Channel Materials for Thin-Film Transistors Mitzi, David B.; Dimitrakopoulos, Christos D.; Kosbar, Laura L. Chemistry of Materials, Vol. 13, Issue 10 https://doi.org/10.1021/cm010105g	journal	October 2001
Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054115	journal	August 2007
High Open-Circuit Voltage Solar Cells Based on Organic–Inorganic Lead Bromide Perovskite Edri, Eran; Kirmayer, Saar; Cahen, David The Journal of Physical Chemistry Letters, Vol. 4, Issue 6, p. 897-902 https://doi.org/10.1021/jz400348q	journal	March 2013
Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells Eperon, Giles E.; Stranks, Samuel D.; Menelaou, Christopher Energy & Environmental Science, Vol. 7, Issue 3 https://doi.org/10.1039/c3ee43822h	journal	January 2014
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells Jeon, Nam Joong; Noh, Jun Hong; Kim, Young Chan Nature Materials, Vol. 13, Issue 9, p. 897-903 https://doi.org/10.1038/nmat4014	journal	July 2014
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3 Motta, Carlo; El-Mellouhi, Fedwa; Kais, Sabre Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8026	journal	April 2015
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
Large fill-factor bilayer iodine perovskite solar cells fabricated by a low-temperature solution-process Wang, Qi; Shao, Yuchuan; Dong, Qingfeng Energy Environ. Sci., Vol. 7, Issue 7 https://doi.org/10.1039/C4EE00233D	journal	January 2014
Homogeneous Emission Line Broadening in the Organo Lead Halide Perovskite CH ₃ NH ₃ PbI _{3– x} Cl _x Wehrenfennig, Christian; Liu, Mingzhen; Snaith, Henry J. The Journal of Physical Chemistry Letters, Vol. 5, Issue 8 https://doi.org/10.1021/jz500434p	journal	March 2014
Charge-carrier dynamics in vapour-deposited films of the organolead halide perovskite CH ₃ NH ₃ PbI _3−x Cl _x Wehrenfennig, Christian; Liu, Mingzhen; Snaith, Henry J. Energy Environ. Sci., Vol. 7, Issue 7 https://doi.org/10.1039/c4ee01358a	journal	January 2014
Electrical conductivity in calcium titanate Balachandran, U.; Odekirk, B.; Eror, N. G. Journal of Solid State Chemistry, Vol. 41, Issue 2 https://doi.org/10.1016/0022-4596(82)90201-8	journal	February 1982
Compositional engineering of perovskite materials for high-performance solar cells Jeon, Nam Joong; Noh, Jun Hong; Yang, Woon Seok Nature, Vol. 517, Issue 7535 https://doi.org/10.1038/nature14133	journal	January 2015
Goldschmidt’s Rules and Strontium Replacement in Lead Halogen Perovskite Solar Cells: Theory and Preliminary Experiments on CH ₃ NH ₃ SrI ₃ Jacobsson, T. Jesper; Pazoki, Meysam; Hagfeldt, Anders The Journal of Physical Chemistry C, Vol. 119, Issue 46 https://doi.org/10.1021/acs.jpcc.5b06436	journal	November 2015
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains Nie, W.; Tsai, H.; Asadpour, R. Science, Vol. 347, Issue 6221, p. 522-525 https://doi.org/10.1126/science.aaa0472	journal	January 2015
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study Piskunov, S.; Heifets, E.; Eglitis, R. I. Computational Materials Science, Vol. 29, Issue 2 https://doi.org/10.1016/j.commatsci.2003.08.036	journal	February 2004
Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering Grote, Christopher; Ehrlich, Bradley; Berger, Robert F. Physical Review B, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevB.90.205202	journal	November 2014
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Effects of formamidinium and bromide ion substitution in methylammonium lead triiodide toward high-performance perovskite solar cells Yang, Zhibin; Chueh, Chu-Chen; Liang, Po-Wei Nano Energy, Vol. 22 https://doi.org/10.1016/j.nanoen.2016.02.033	journal	April 2016

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Title: Crystal structure, stability, and optoelectronic properties of the organic-inorganic wide-band-gap perovskite ${CH}_{3} {NH}_{3} {BaI}_{3}$ : Candidate for transparent conductor applications