Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Mannodi-Kanakkithodi, Arun; Park, Ji-Sang; Martinson, Alex F.; Chan, Maria Y.

doi:10.1021/acs.jpcc.0c02486

Title: Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Journal Article · Mon Jul 06 00:00:00 EDT 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c02486· OSTI ID:1762154

^[1]; Park, Ji-Sang ^[2];

^[1];

^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)
Imperial College, London (United Kingdom)

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect energetics and its influence on their optoelectronic properties. In this work, we simulate various point defects in pseudocubic structures of mixed iodide-bromide and bromide-chloride methylammonium lead perovskites with the general formula MAPbI_3-yBr_y or MAPbBr_3-yCl_y (where y is between 0 and 3), and use first-principles based density functional theory computations to study their relative formation energies and charge transition levels. We identify vacancy defects and Pb on MA antisite defect as the lowest energy native defects in each perovskite. Here, we observe that while the low energy defects in all MAPbI_3-yBr_y systems only create shallow transition levels, the Br or Cl vacancy defects in the Cl-containing pervoskites have low energy and form deep levels which become deeper for higher Cl content. We examine the structures and density of states of pure and defect-containing perovskite systems to obtain an understanding of the nature of defect levels. Further, we study extrinsic substitution by different elements at the Pb site in MAPbBr₃, MAPbCl₃, and the 50-50 mixed halide perovskite, MAPbBr_1.5Cl_1.5, and identify some transition metals that create lower energy defects than the dominant intrinsic defects and also create midgap charge transition levels.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1762154

Journal Information:: Journal of Physical Chemistry. C, Vol. 124, Issue 31; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (75)

Defects in Semiconductors: Some Fatal, Some Vital Queisser, H. J. Science, Vol. 281, Issue 5379 https://doi.org/10.1126/science.281.5379.945	journal	August 1998
Defect interactions and the role of complexes in the CdTe solar cell absorber Krasikov, Dmitry; Sankin, Igor Journal of Materials Chemistry A, Vol. 5, Issue 7 https://doi.org/10.1039/C6TA09155E	journal	January 2017
Identification of Killer Defects in Kesterite Thin-Film Solar Cells Kim, Sunghyun; Park, Ji-Sang; Walsh, Aron ACS Energy Letters, Vol. 3, Issue 2 https://doi.org/10.1021/acsenergylett.7b01313	journal	February 2018
Unusual defect physics in CH ₃ NH ₃ PbI ₃ perovskite solar cell absorber Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Applied Physics Letters, Vol. 104, Issue 6 https://doi.org/10.1063/1.4864778	journal	February 2014
Unipolar self-doping behavior in perovskite CH ₃ NH ₃ PbBr ₃ Shi, Tingting; Yin, Wan-Jian; Hong, Feng Applied Physics Letters, Vol. 106, Issue 10 https://doi.org/10.1063/1.4914544	journal	March 2015
Point defect engineering in thin-film solar cells Park, Ji Sang; Kim, Sunghyun; Xie, Zijuan Nature Reviews Materials, Vol. 3, Issue 7 https://doi.org/10.1038/s41578-018-0026-7	journal	June 2018
First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues Meggiolaro, Daniele; De Angelis, Filippo ACS Energy Letters, Vol. 3, Issue 9 https://doi.org/10.1021/acsenergylett.8b01212	journal	August 2018
Increasing the Efficiency of Ideal Solar Cells by Photon Induced Transitions at Intermediate Levels Luque, Antonio; Martí, Antonio Physical Review Letters, Vol. 78, Issue 26 https://doi.org/10.1103/PhysRevLett.78.5014	journal	June 1997
Understanding intermediate-band solar cells Luque, Antonio; Martí, Antonio; Stanley, Colin Nature Photonics, Vol. 6, Issue 3 https://doi.org/10.1038/nphoton.2012.1	journal	February 2012
Production of Photocurrent due to Intermediate-to-Conduction-Band Transitions: A Demonstration of a Key Operating Principle of the Intermediate-Band Solar Cell Martí, A.; Antolín, E.; Stanley, C. R. Physical Review Letters, Vol. 97, Issue 24 https://doi.org/10.1103/PhysRevLett.97.247701	journal	December 2006
Partially filled intermediate band of Cr-doped GaN films Sonoda, S. Applied Physics Letters, Vol. 100, Issue 20 https://doi.org/10.1063/1.4717716	journal	May 2012
Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials Wahnón, P.; Tablero, C. Physical Review B, Vol. 65, Issue 16 https://doi.org/10.1103/PhysRevB.65.165115	journal	April 2002
Intermediate band solar cells: Recent progress and future directions Okada, Y.; Ekins-Daukes, N. J.; Kita, T. Applied Physics Reviews, Vol. 2, Issue 2 https://doi.org/10.1063/1.4916561	journal	June 2015
Transition metal-substituted lead halide perovskite absorbers Sampson, M. D.; Park, J. S.; Schaller, R. D. Journal of Materials Chemistry A, Vol. 5, Issue 7 https://doi.org/10.1039/C6TA09745F	journal	January 2017
Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide Mannodi-Kanakkithodi, Arun; Park, Ji-Sang; Jeon, Nari Chemistry of Materials, Vol. 31, Issue 10 https://doi.org/10.1021/acs.chemmater.8b04017	journal	March 2019
Charge Transfer Dynamics of Phase-Segregated Halide Perovskites: CH ₃ NH ₃ PbCl ₃ and CH ₃ NH ₃ PbI ₃ or (C ₄ H ₉ NH ₃ ) ₂ (CH ₃ NH ₃ ) _{n −1} Pb _n I _{3 n +1} Mixtures Cao, Duyen H.; Guo, Peijun; Mannodi-Kanakkithodi, Arun ACS Applied Materials & Interfaces, Vol. 11, Issue 9 https://doi.org/10.1021/acsami.8b20928	journal	February 2019
Laplace current deep level transient spectroscopy measurements of defect states in methylammonium lead bromide single crystals Rosenberg, John W.; Legodi, Matshisa J.; Rakita, Yevgeny Journal of Applied Physics, Vol. 122, Issue 14 https://doi.org/10.1063/1.4995970	journal	October 2017
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
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
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
6.5% efficient perovskite quantum-dot-sensitized solar cell Im, Jeong-Hyeok; Lee, Chang-Ryul; Lee, Jin-Wook Nanoscale, Vol. 3, Issue 10, p. 4088-4093 https://doi.org/10.1039/c1nr10867k	journal	January 2011
Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications Baikie, Tom; Fang, Yanan; Kadro, Jeannette M. Journal of Materials Chemistry A, Vol. 1, Issue 18 https://doi.org/10.1039/c3ta10518k	journal	January 2013
Recent theoretical progress in the development of perovskite photovoltaic materials Zhou, Xin; Jankowska, Joanna; Dong, Hao Journal of Energy Chemistry, Vol. 27, Issue 3 https://doi.org/10.1016/j.jechem.2017.10.010	journal	May 2018
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties Brenner, Thomas M.; Egger, David A.; Kronik, Leeor Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.7	journal	January 2016
Metal halide perovskite: a game-changer for photovoltaics and solar devices via a tandem design Shen, Heping; Duong, The; Wu, Yiliang Science and Technology of Advanced Materials, Vol. 19, Issue 1 https://doi.org/10.1080/14686996.2017.1422365	journal	January 2018
Intriguing Optoelectronic Properties of Metal Halide Perovskites Manser, Joseph S.; Christians, Jeffrey A.; Kamat, Prashant V. Chemical Reviews, Vol. 116, Issue 21 https://doi.org/10.1021/acs.chemrev.6b00136	journal	June 2016
Advances and challenges to the commercialization of organic–inorganic halide perovskite solar cell technology Qiu, Longbin; Ono, Luis K.; Qi, Yabing Materials Today Energy, Vol. 7 https://doi.org/10.1016/j.mtener.2017.09.008	journal	March 2018
Elucidating the Methylammonium (MA) Conformation in MAPbBr ₃ Perovskite with Application in Solar Cells López, Carlos A.; Martínez-Huerta, María Victoria; Alvarez-Galván, María Consuelo Inorganic Chemistry, Vol. 56, Issue 22 https://doi.org/10.1021/acs.inorgchem.7b02344	journal	November 2017
Perspective: Theory and simulation of hybrid halide perovskites Whalley, Lucy D.; Frost, Jarvist M.; Jung, Young-Kwang The Journal of Chemical Physics, Vol. 146, Issue 22 https://doi.org/10.1063/1.4984964	journal	June 2017
A brief review on the lead element substitution in perovskite solar cells Liu, Chong; Li, Wenzhe; Fan, Jiandong Journal of Energy Chemistry, Vol. 27, Issue 4 https://doi.org/10.1016/j.jechem.2017.10.028	journal	July 2018
Cation engineering on lead iodide perovskites for stable and high-performance photovoltaic applications Gong, Jue; Guo, Peijun; Benjamin, Savannah E. Journal of Energy Chemistry, Vol. 27, Issue 4 https://doi.org/10.1016/j.jechem.2017.12.005	journal	July 2018
Effect of doping of NaI monovalent cation halide on the structural, morphological, optical and optoelectronic properties of MAPbI3 perovskite Yang, Ying; Zou, Xiaoping; Pei, Yaxian Journal of Materials Science: Materials in Electronics, Vol. 29, Issue 1 https://doi.org/10.1007/s10854-017-7905-3	journal	September 2017
Effect of Rubidium Incorporation on the Structural, Electrical, and Photovoltaic Properties of Methylammonium Lead Iodide-Based Perovskite Solar Cells Park, Ik Jae; Seo, Seongrok; Park, Min Ah ACS Applied Materials & Interfaces, Vol. 9, Issue 48 https://doi.org/10.1021/acsami.7b13947	journal	November 2017
Photovoltaic properties of Cu-doped CH3NH3PbI3 with perovskite structure Shirahata, Yasuhiro; Oku, Takeo THE IRAGO CONFERENCE 2016: 360 Degree Outlook on Critical Scientific and Technological Challenges for a Sustainable Society, AIP Conference Proceedings https://doi.org/10.1063/1.4974790	conference	January 2017
Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering Du, Ke-zhao; Wang, Xiaoming; Han, Qiwei ACS Energy Letters, Vol. 2, Issue 10 https://doi.org/10.1021/acsenergylett.7b00824	journal	September 2017
Organic Cation Substitution in Hybrid Perovskite CH ₃ NH ₃ PbI ₃ with Hydroxylammonium (NH ₃ OH ⁺ ): A First-Principles Study Becker, Markus; Wark, Michael The Journal of Physical Chemistry C, Vol. 122, Issue 6 https://doi.org/10.1021/acs.jpcc.7b10359	journal	February 2018
Tailoring metal halide perovskites through metal substitution: influence on photovoltaic and material properties Klug, Matthew T.; Osherov, Anna; Haghighirad, Amir A. Energy & Environmental Science, Vol. 10, Issue 1 https://doi.org/10.1039/C6EE03201J	journal	January 2017
Efficient perovskite solar cells by metal ion doping Wang, Jacob Tse-Wei; Wang, Zhiping; Pathak, Sandeep Energy & Environmental Science, Vol. 9, Issue 9 https://doi.org/10.1039/C6EE01969B	journal	January 2016
Anomalous Band Gap Behavior in Mixed Sn and Pb Perovskites Enables Broadening of Absorption Spectrum in Solar Cells Hao, Feng; Stoumpos, Constantinos C.; Chang, Robert P. H. Journal of the American Chemical Society, Vol. 136, Issue 22 https://doi.org/10.1021/ja5033259	journal	May 2014
High performance of mixed halide perovskite solar cells: Role of halogen atom and plasmonic nanoparticles on the ideal current density of cell Mohebpour, Mohammad Ali; Saffari, Mohaddeseh; Soleimani, Hamid Rahimpour Physica E: Low-dimensional Systems and Nanostructures, Vol. 97 https://doi.org/10.1016/j.physe.2017.11.022	journal	March 2018
Mixed-Halide Perovskites with Stabilized Bandgaps Xiao, Zhengguo; Zhao, Lianfeng; Tran, Nhu L. Nano Letters, Vol. 17, Issue 11 https://doi.org/10.1021/acs.nanolett.7b03179	journal	October 2017
Optical and electronic properties of mixed halide (X = I, Cl, Br) methylammonium lead perovskite solar cells Tombe, Sekai; Adam, Getachew; Heilbrunner, Herwig Journal of Materials Chemistry C, Vol. 5, Issue 7 https://doi.org/10.1039/C6TC04830G	journal	January 2017
Suppressed phase separation of mixed-halide perovskites confined in endotaxial matrices Wang, Xi; Ling, Yichuan; Lian, Xiujun Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08610-6	journal	February 2019
Impact of microstructure on local carrier lifetime in perovskite solar cells de Quilettes, D. W.; Vorpahl, S. M.; Stranks, S. D. Science, Vol. 348, Issue 6235 https://doi.org/10.1126/science.aaa5333	journal	April 2015
Reversible photo-induced trap formation in mixed-halide hybrid perovskites for photovoltaics Hoke, Eric T.; Slotcavage, Daniel J.; Dohner, Emma R. Chemical Science, Vol. 6, Issue 1 https://doi.org/10.1039/C4SC03141E	journal	January 2015
Defects engineering for high-performance perovskite solar cells Wang, Feng; Bai, Sai; Tress, Wolfgang npj Flexible Electronics, Vol. 2, Issue 1 https://doi.org/10.1038/s41528-018-0035-z	journal	August 2018
Defect-Assisted Photoinduced Halide Segregation in Mixed-Halide Perovskite Thin Films Barker, Alex J.; Sadhanala, Aditya; Deschler, Felix ACS Energy Letters, Vol. 2, Issue 6 https://doi.org/10.1021/acsenergylett.7b00282	journal	May 2017
Defect Tolerance in Methylammonium Lead Triiodide Perovskite Steirer, K. Xerxes; Schulz, Philip; Teeter, Glenn ACS Energy Letters, Vol. 1, Issue 2 https://doi.org/10.1021/acsenergylett.6b00196	journal	July 2016
Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges Berry, Joseph; Buonassisi, Tonio; Egger, David A. Advanced Materials, Vol. 27, Issue 35 https://doi.org/10.1002/adma.201502294	journal	July 2015
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide Whitfield, P. S.; Herron, N.; Guise, W. E. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep35685	journal	October 2016
MAPbI3 and FAPbI3 perovskites as solar cells: Case study on structural, electrical and optical properties Targhi, Farhad Fouladi; Jalili, Yousef Seyed; Kanjouri, Faramarz Results in Physics, Vol. 10 https://doi.org/10.1016/j.rinp.2018.07.007	journal	September 2018
Structural, optical, and electronic studies of wide-bandgap lead halide perovskites Comin, Riccardo; Walters, Grant; Thibau, Emmanuel Sol Journal of Materials Chemistry C, Vol. 3, Issue 34 https://doi.org/10.1039/C5TC01718A	journal	January 2015
Mixed Iodide–Bromide Methylammonium Lead Perovskite-based Diodes for Light Emission and Photovoltaics Gil-Escrig, Lidón; Miquel-Sempere, Araceli; Sessolo, Michele The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01716	journal	August 2015
CH ₃ NH ₃ PbCl ₃ Single Crystals: Inverse Temperature Crystallization and Visible-Blind UV-Photodetector Maculan, Giacomo; Sheikh, Arif D.; Abdelhady, Ahmed L. The Journal of Physical Chemistry Letters, Vol. 6, Issue 19 https://doi.org/10.1021/acs.jpclett.5b01666	journal	September 2015
Electronic properties of random alloys: Special quasirandom structures Wei, S. -H.; Ferreira, L. G.; Bernard, James E. Physical Review B, Vol. 42, Issue 15 https://doi.org/10.1103/PhysRevB.42.9622	journal	November 1990
Special quasirandom structures for perovskite solid solutions Jiang, Zhijun; Nahas, Yousra; Xu, Bin Journal of Physics: Condensed Matter, Vol. 28, Issue 47 https://doi.org/10.1088/0953-8984/28/47/475901	journal	September 2016
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
sumo: Command-line tools for plotting and analysis of periodic ab initio calculations M. Ganose, Alex; J. Jackson, Adam; O. Scanlon, David Journal of Open Source Software, Vol. 3, Issue 28 https://doi.org/10.21105/joss.00717	journal	August 2018
Finite-size supercell correction schemes for charged defect calculations Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.045112	journal	July 2012
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations Naik, Mit H.; Jain, Manish Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.011	journal	May 2018
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
Intrinsic stoichiometry and oxygen-induced $p$ -type conductivity of pyrite FeS $_{2}$ Sun, Ruoshi; Chan, M. K. Y.; Kang, ShinYoung Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevB.84.035212	journal	July 2011
Charge Carriers in Planar and Meso-Structured Organic–Inorganic Perovskites: Mobilities, Lifetimes, and Concentrations of Trap States Hutter, Eline M.; Eperon, Giles E.; Stranks, Samuel D. The Journal of Physical Chemistry Letters, Vol. 6, Issue 15 https://doi.org/10.1021/acs.jpclett.5b01361	journal	July 2015
The optoelectronic role of chlorine in CH3NH3PbI3(Cl)-based perovskite solar cells Chen, Qi; Zhou, Huanping; Fang, Yihao Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8269	journal	June 2015
Improved charge carrier lifetime in planar perovskite solar cells by bromine doping Kiermasch, David; Rieder, Philipp; Tvingstedt, Kristofer Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep39333	journal	December 2016
Single-Crystal MAPbI ₃ Perovskite Solar Cells Exceeding 21% Power Conversion Efficiency Chen, Zhaolai; Turedi, Bekir; Alsalloum, Abdullah Y. ACS Energy Letters, Vol. 4, Issue 6 https://doi.org/10.1021/acsenergylett.9b00847	journal	May 2019
Charge Carrier Lifetimes Exceeding 15 μs in Methylammonium Lead Iodide Single Crystals Bi, Yu; Hutter, Eline M.; Fang, Yanjun The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00269	journal	February 2016
ABX3 Perovskites for Tandem Solar Cells Anaya, Miguel; Lozano, Gabriel; Calvo, Mauricio E. Joule, Vol. 1, Issue 4 https://doi.org/10.1016/j.joule.2017.09.017	journal	December 2017
Blue-Green Color Tunable Solution Processable Organolead Chloride–Bromide Mixed Halide Perovskites for Optoelectronic Applications Sadhanala, Aditya; Ahmad, Shahab; Zhao, Baodan Nano Letters, Vol. 15, Issue 9 https://doi.org/10.1021/acs.nanolett.5b02369	journal	August 2015
Understanding of the formation of shallow level defects from the intrinsic defects of lead tri-halide perovskites Kim, Jongseob; Chung, Choong-Heui; Hong, Ki-Ha Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP02886A	journal	January 2016
Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH ₃ NH ₃ PbI ₃ Agiorgousis, Michael L.; Sun, Yi-Yang; Zeng, Hao Journal of the American Chemical Society, Vol. 136, Issue 41 https://doi.org/10.1021/ja5079305	journal	October 2014
Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects Qiao, Lu; Fang, Wei‐Hai; Long, Run Angewandte Chemie International Edition, Vol. 59, Issue 12 https://doi.org/10.1002/anie.201911615	journal	February 2020
Defect Activity in Lead Halide Perovskites Motti, Silvia G.; Meggiolaro, Daniele; Martani, Samuele Advanced Materials, Vol. 31, Issue 47 https://doi.org/10.1002/adma.201901183	journal	September 2018
Formability of ABX ₃ ( X = F, Cl, Br, I) halide perovskites Li, Chonghea; Lu, Xionggang; Ding, Weizhong Acta Crystallographica Section B Structural Science, Vol. 64, Issue 6 https://doi.org/10.1107/S0108768108032734	journal	November 2008

Similar Records

Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide

Journal Article · Tue Mar 19 00:00:00 EDT 2019 · Chemistry of Materials · OSTI ID:1762154

Mannodi-Kanakkithodi, Arun; Park, Ji-Sang; Jeon, Nari; +4 more

Accelerated acquisition of wideline solid-state NMR spectra of spin 3/2 nuclei by frequency-stepped indirect detection experiments

Journal Article · Wed Feb 07 00:00:00 EST 2024 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1762154

Lamahewage, Sujeewa N. S.; Atterberry, Benjamin A.; Dorn, Rick W.; +5 more

Direct calorimetric verification of thermodynamic instability of lead halide hybrid perovskites

Journal Article · Tue Jun 28 00:00:00 EDT 2016 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1762154

Nagabhushana, G. P.; Shivaramaiah, Radha; Navrotsky, Alexandra

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
impurities
energy
defects
electrical conductivity
perovskites

Title: Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Citation Formats

References (75)

Similar Records

Related Subjects