Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites
Abstract
Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB2+X3) and double perovskites (A2B+B3+X6) (A = Cs or monovalent organic ion, B2+ = non-Pb divalent metal, B+ = monovalent metal, B3+ = trivalent metal, X = halogen). We show that if B2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B+ = In, Tl and B3+ = Sb, Bi. Our results provide important insights for designing new metal halide perovskites and double perovskites for optoelectronic applications.
- Authors:
-
[2];
[3];
[4];
[2]
- Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC); Wuhan Univ. (China). Center for Electron Microscopy
- Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC)
- Central South Univ., Changsha (China). Science and Technology of High Strength Structural Materials Lab.; Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC)
- Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering, and Materials Science and Dept. of Chemistry
- Publication Date:
- Research Org.:
- Duke Univ., Durham, NC (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC)
- OSTI Identifier:
- 1559769
- Alternate Identifier(s):
- OSTI ID: 1483858
- Grant/Contract Number:
- EE0006712; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 13; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Meng, Weiwei, Wang, Xiaoming, Xiao, Zewen, Wang, Jianbo, Mitzi, David B., and Yan, Yanfa. Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites. United States: N. p., 2017.
Web. doi:10.1021/acs.jpclett.7b01042.
Meng, Weiwei, Wang, Xiaoming, Xiao, Zewen, Wang, Jianbo, Mitzi, David B., & Yan, Yanfa. Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites. United States. https://doi.org/10.1021/acs.jpclett.7b01042
Meng, Weiwei, Wang, Xiaoming, Xiao, Zewen, Wang, Jianbo, Mitzi, David B., and Yan, Yanfa. Mon .
"Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites". United States. https://doi.org/10.1021/acs.jpclett.7b01042. https://www.osti.gov/servlets/purl/1559769.
@article{osti_1559769,
title = {Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites},
author = {Meng, Weiwei and Wang, Xiaoming and Xiao, Zewen and Wang, Jianbo and Mitzi, David B. and Yan, Yanfa},
abstractNote = {Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB2+X3) and double perovskites (A2B+B3+X6) (A = Cs or monovalent organic ion, B2+ = non-Pb divalent metal, B+ = monovalent metal, B3+ = trivalent metal, X = halogen). We show that if B2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B+ = In, Tl and B3+ = Sb, Bi. Our results provide important insights for designing new metal halide perovskites and double perovskites for optoelectronic applications.},
doi = {10.1021/acs.jpclett.7b01042},
journal = {Journal of Physical Chemistry Letters},
number = 13,
volume = 8,
place = {United States},
year = {Mon Jun 12 00:00:00 EDT 2017},
month = {Mon Jun 12 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 318 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
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
Interface engineering of highly efficient perovskite solar cells
journal, July 2014
- Zhou, H.; Chen, Q.; Li, G.
- Science, Vol. 345, Issue 6196
Compositional engineering of perovskite materials for high-performance solar cells
journal, January 2015
- Jeon, Nam Joong; Noh, Jun Hong; Yang, Woon Seok
- Nature, Vol. 517, Issue 7535
High-performance photovoltaic perovskite layers fabricated through intramolecular exchange
journal, May 2015
- Yang, W. S.; Noh, J. H.; Jeon, N. J.
- Science, Vol. 348, Issue 6240
Incorporation of rubidium cations into perovskite solar cells improves photovoltaic performance
journal, September 2016
- Saliba, M.; Matsui, T.; Domanski, K.
- Science, Vol. 354, Issue 6309
Lead-free solid-state organic–inorganic halide perovskite solar cells
journal, May 2014
- Hao, Feng; Stoumpos, Constantinos C.; Cao, Duyen Hanh
- Nature Photonics, Vol. 8, Issue 6
Lead-free organic–inorganic tin halide perovskites for photovoltaic applications
journal, January 2014
- Noel, Nakita K.; Stranks, Samuel D.; Abate, Antonio
- Energy Environ. Sci., Vol. 7, Issue 9
Fabrication of Efficient Formamidinium Tin Iodide Perovskite Solar Cells through SnF 2 –Pyrazine Complex
journal, March 2016
- Lee, Seon Joo; Shin, Seong Sik; Kim, Young Chan
- Journal of the American Chemical Society, Vol. 138, Issue 12
Lead-Free Inverted Planar Formamidinium Tin Triiodide Perovskite Solar Cells Achieving Power Conversion Efficiencies up to 6.22%
journal, August 2016
- Liao, Weiqiang; Zhao, Dewei; Yu, Yue
- Advanced Materials, Vol. 28, Issue 42
Bismuth Based Hybrid Perovskites A 3 Bi 2 I 9 (A: Methylammonium or Cesium) for Solar Cell Application
journal, September 2015
- Park, Byung-Wook; Philippe, Bertrand; Zhang, Xiaoliang
- Advanced Materials, Vol. 27, Issue 43
Organic–inorganic bismuth (III)-based material: A lead-free, air-stable and solution-processable light-absorber beyond organolead perovskites
journal, January 2016
- Lyu, Miaoqiang; Yun, Jung-Ho; Cai, Molang
- Nano Research, Vol. 9, Issue 3
Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH 4 ) 3 Bi 2 I 9
journal, March 2016
- Sun, Shijing; Tominaka, Satoshi; Lee, Jung-Hoon
- APL Materials, Vol. 4, Issue 3
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
A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications
journal, February 2016
- Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M.
- Journal of the American Chemical Society, Vol. 138, Issue 7
Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs 2 SnI 6 and Cs 2 TeI 6
journal, June 2016
- Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M.
- Journal of the American Chemical Society, Vol. 138, Issue 27
Viability of Lead-Free Perovskites with Mixed Chalcogen and Halogen Anions for Photovoltaic Applications
journal, March 2016
- Hong, Feng; Saparov, Bayrammurad; Meng, Weiwei
- The Journal of Physical Chemistry C, Vol. 120, Issue 12
Thin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs 2 SnI 6
journal, March 2016
- Saparov, Bayrammurad; Sun, Jon-Paul; Meng, Weiwei
- Chemistry of Materials, Vol. 28, Issue 7
Toward Lead-Free Perovskite Solar Cells
journal, November 2016
- Giustino, Feliciano; Snaith, Henry J.
- ACS Energy Letters, Vol. 1, Issue 6
Photovoltaic Properties of Two-Dimensional (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 Perovskite: A Combined Experimental and Density Functional Theory Study
journal, March 2016
- Xiao, Zewen; Meng, Weiwei; Saparov, Bayrammurad
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality
journal, January 2017
- Xiao, Zewen; Meng, Weiwei; Wang, Jianbo
- Materials Horizons, Vol. 4, Issue 2
Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance
journal, May 2014
- Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa
- Advanced Materials, Vol. 26, Issue 27
Halide perovskite materials for solar cells: a theoretical review
journal, January 2015
- Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo
- Journal of Materials Chemistry A, Vol. 3, Issue 17
Superior Photovoltaic Properties of Lead Halide Perovskites: Insights from First-Principles Theory
journal, February 2015
- Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa
- The Journal of Physical Chemistry C, Vol. 119, Issue 10
Thin-Film Preparation and Characterization of Cs 3 Sb 2 I 9 : A Lead-Free Layered Perovskite Semiconductor
journal, August 2015
- Saparov, Bayrammurad; Hong, Feng; Sun, Jon-Paul
- Chemistry of Materials, Vol. 27, Issue 16
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
Preparation of cubic chloro complex compounds of trivalent metals: Cs2NaMCl6
journal, July 1970
- Morss, Lester R.; Siegal, M.; Stenger, L.
- Inorganic Chemistry, Vol. 9, Issue 7
Crystal structure of Cs 2 NaBiCl 6
journal, February 1972
- Morrs, L. R.; Robinson, W. R.
- Acta Crystallographica Section B, Vol. 28, Issue 2
Low-temperature crystal growth of Cs2LiLuCl6-II and Cs2KScCl6 under reducing conditions and their structural refinement
journal, April 1986
- Meyer, Gerd; Hwu, Shiou-Jyh; Corbett, John D.
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 535, Issue 4
Phase transition in a chloro-elpasolite, Cs 2 KInCl 6
journal, October 1988
- Guedira, T.; Wignacourt, J. P.; Drache, M.
- Phase Transitions, Vol. 13, Issue 1-4
The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) 2 KBiCl 6 (MA = methylammonium)
journal, January 2016
- Wei, Fengxia; Deng, Zeyu; Sun, Shijing
- Materials Horizons, Vol. 3, Issue 4
Cs 2 InAgCl 6 : A New Lead-Free Halide Double Perovskite with Direct Band Gap
journal, January 2017
- Volonakis, George; Haghighirad, Amir Abbas; Milot, Rebecca L.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 4
Cs 2 AgBiX 6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors
journal, February 2016
- McClure, Eric T.; Ball, Molly R.; Windl, Wolfgang
- Chemistry of Materials, Vol. 28, Issue 5
Synthesis and Properties of Charge-Ordered Thallium Halide Perovskites, CsTl + 0.5 Tl 3+ 0.5 X 3 (X = F or Cl): Theoretical Precursors for Superconductivity?
journal, October 2013
- Retuerto, M.; Emge, T.; Hadermann, J.
- Chemistry of Materials, Vol. 25, Issue 20
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
journal, January 2016
- Deng, Zeyu; Wei, Fengxia; Sun, Shijing
- Journal of Materials Chemistry A, Vol. 4, Issue 31
Band Gaps of the Lead-Free Halide Double Perovskites Cs 2 BiAgCl 6 and Cs 2 BiAgBr 6 from Theory and Experiment
journal, June 2016
- Filip, Marina R.; Hillman, Samuel; Haghighirad, Amir Abbas
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 13
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
journal, March 2016
- Volonakis, George; Filip, Marina R.; Haghighirad, Amir Abbas
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
journal, October 2016
- Savory, Christopher N.; Walsh, Aron; Scanlon, David O.
- ACS Energy Letters, Vol. 1, Issue 5
Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites
journal, August 2016
- Xiao, Zewen; Meng, Weiwei; Wang, Jianbo
- ChemSusChem, Vol. 9, Issue 18
Double Perovskite Cs 2 BBiX 6 (B = Ag, Cu; X = Br, Cl)/TiO 2 Heterojunction: An Efficient Pb-Free Perovskite Interface for Charge Extraction
journal, February 2017
- Feng, Hong-Jian; Deng, Wan; Yang, Kang
- The Journal of Physical Chemistry C, Vol. 121, Issue 8
Bipolar Doping and Band-Gap Anomalies in Delafossite Transparent Conductive Oxides
journal, January 2002
- Nie, Xiliang; Wei, Su-Huai; Zhang, S. B.
- Physical Review Letters, Vol. 88, Issue 6
Nature of the Band Gap of Revealed by First-Principles Calculations and X-Ray Spectroscopy
journal, April 2008
- Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai
- Physical Review Letters, Vol. 100, Issue 16
Nature of the band gap of
journal, June 2011
- Kehoe, Aoife B.; Scanlon, David O.; Watson, Graeme W.
- Physical Review B, Vol. 83, Issue 23
The ultraviolet absorption edge of stannic oxide (SnO2)
journal, December 1964
- Summitt, Robert; Marley, James A.; Borrelli, Nicholas F.
- Journal of Physics and Chemistry of Solids, Vol. 25, Issue 12
Quantum dot-induced phase stabilization of -CsPbI3 perovskite for high-efficiency photovoltaics
journal, October 2016
- Swarnkar, A.; Marshall, A. R.; Sanehira, E. M.
- Science, Vol. 354, Issue 6308
Symmetry-Based Tight Binding Modeling of Halide Perovskite Semiconductors
journal, September 2016
- Boyer-Richard, Soline; Katan, Claudine; Traoré, Boubacar
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 19
Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si
journal, May 2016
- Huang, Ling-yi; Lambrecht, Walter R. L.
- Physical Review B, Vol. 93, Issue 19
Theoretical insights into a potential lead-free hybrid perovskite: substituting Pb 2+ with Ge 2+
journal, January 2016
- Sun, Ping-Ping; Li, Quan-Song; Yang, Li-Na
- Nanoscale, Vol. 8, Issue 3
Intrinsic Instability of Cs 2 In(I)M(III)X 6 (M = Bi, Sb; X = Halogen) Double Perovskites: A Combined Density Functional Theory and Experimental Study
journal, April 2017
- Xiao, Zewen; Du, Ke-Zhao; Meng, Weiwei
- Journal of the American Chemical Society, Vol. 139, Issue 17
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
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
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications
journal, August 2013
- Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Pseudopotentials for high-throughput DFT calculations
journal, January 2014
- Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M.
- Computational Materials Science, Vol. 81
Reproducibility in density functional theory calculations of solids
journal, March 2016
- Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T.
- Science, Vol. 351, Issue 6280
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006
- Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
- The Journal of Chemical Physics, Vol. 125, Issue 22
Works referencing / citing this record:
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics
journal, March 2019
- L. Agiorgousis, Michael; Sun, Yi‐Yang; Choe, Duk‐Hyun
- Advanced Theory and Simulations, Vol. 2, Issue 5
Mechanochemical synthesis of the lead-free double perovskite Cs 2 [AgIn]Br 6 and its optical properties
journal, January 2019
- Breternitz, Joachim; Levcenko, Sergiu; Hempel, Hannes
- Journal of Physics: Energy, Vol. 1, Issue 2
Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
journal, August 2017
- Xiao, Zewen; Yan, Yanfa
- Advanced Energy Materials, Vol. 7, Issue 22
Recent Developments in Lead‐Free Double Perovskites: Structure, Doping, and Applications
journal, December 2019
- Dave, Kashyap; Fang, Mu Huai; Bao, Zhen
- Chemistry – An Asian Journal, Vol. 15, Issue 2
Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination
journal, March 2019
- Wang, Jing; Chen, Hangyan; Wei, Su‐Huai
- Advanced Materials, Vol. 31, Issue 17
Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers
journal, January 2018
- Zhang, Peng; Yang, Jingxiu; Wei, Su-Huai
- Journal of Materials Chemistry A, Vol. 6, Issue 4
Quasiparticle effects on the linear and nonlinear susceptibility of ZnGeP 2
journal, January 2019
- Xie, Hua; Fang, Shenghao; Zhao, He
- RSC Advances, Vol. 9, Issue 61
Diperovskite (NH 4 ) 3 FeF 6 /graphene nanocomposites for superior Na-ion storage
journal, January 2019
- Hao, Zhanghui; Fuji, Masayoshi; Zhou, Jisheng
- Sustainable Energy & Fuels, Vol. 3, Issue 10
Two-dimensional lead-free halide perovskite materials and devices
journal, January 2019
- Wang, Jie; Dong, Jianchao; Lu, Feifei
- Journal of Materials Chemistry A, Vol. 7, Issue 41
Theoretical Prediction of Chiral 3D Hybrid Organic–Inorganic Perovskites
journal, March 2019
- Long, Guankui; Zhou, Yecheng; Zhang, Mingtao
- Advanced Materials, Vol. 31, Issue 17
Rational chemical doping of metal halide perovskites
journal, January 2019
- Zhang, Xinyuan; Li, Lina; Sun, Zhihua
- Chemical Society Reviews, Vol. 48, Issue 2
Efficient and stable emission of warm-white light from lead-free halide double perovskites
journal, November 2018
- Luo, Jiajun; Wang, Xiaoming; Li, Shunran
- Nature, Vol. 563, Issue 7732
X-ray scintillation in lead-free double perovskite crystals
journal, August 2018
- Hu, Qingsong; Deng, Zhenzhou; Hu, Manchen
- Science China Chemistry, Vol. 61, Issue 12
Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites
journal, August 2017
- Xiao, Zewen; Du, Ke-Zhao; Meng, Weiwei
- Angewandte Chemie, Vol. 129, Issue 40
Perovskite Solar Absorbers: Materials by Design
journal, March 2018
- Xu, Qiaoling; Yang, Dongwen; Lv, Jian
- Small Methods, Vol. 2, Issue 5
Dimensional reduction of the small-bandgap double perovskite Cs 2 AgTlBr 6
journal, January 2020
- Connor, Bridget A.; Biega, Raisa-Ioana; Leppert, Linn
- Chemical Science
Recent progress in Pb-free stable inorganic double halide perovskites
journal, July 2018
- Li, Zhenzhu; Yin, Wanjian
- Journal of Semiconductors, Vol. 39, Issue 7
Pressure‐Induced Emission (PIE) and Phase Transition of a Two‐dimensional Halide Double Perovskite (BA) 4 AgBiBr 8 (BA=CH 3 (CH 2 ) 3 NH 3 + )
journal, October 2019
- Fang, Yuanyuan; Zhang, Long; Wu, Lianwei
- Angewandte Chemie International Edition, Vol. 58, Issue 43
Electronic, magnetic and optical properties of MnPX 3 (X = S, Se) monolayers with and without chalcogen defects: a first-principles study
journal, January 2020
- Yang, Juntao; Zhou, Yong; Guo, Qilin
- RSC Advances, Vol. 10, Issue 2
Stable Dynamics Performance and High Efficiency of ABX 3 ‐Type Super‐Alkali Perovskites First Obtained by Introducing H 5 O 2 Cation
journal, June 2019
- Zhou, Tingwei; Wang, Ming; Zang, Zhigang
- Advanced Energy Materials, Vol. 9, Issue 29
Lead‐Free Double Perovskites for Perovskite Solar Cells
journal, August 2019
- Kung, Po-Kai; Li, Ming-Hsien; Lin, Pei-Ying
- Solar RRL, Vol. 4, Issue 2
Perovskites with d-block metals for solar energy applications
journal, January 2019
- Theofylaktos, Lazaros; Kosmatos, Kyro Odysseas; Giannakaki, Eleni
- Dalton Transactions, Vol. 48, Issue 26
Pressure-induced structural transition and band gap evolution of double perovskite Cs 2 AgBiBr 6 nanocrystals
journal, January 2019
- Fu, Ruijing; Chen, Yaping; Yong, Xue
- Nanoscale, Vol. 11, Issue 36
Inorganic and Layered Perovskites for Optoelectronic Devices
journal, September 2018
- Fakharuddin, Azhar; Shabbir, Umair; Qiu, Weiming
- Advanced Materials, Vol. 31, Issue 47
Structurally Stabilizing and Environment Friendly Triggers: Double‐Metallic Lead‐Free Perovskites
journal, May 2019
- Yin, Hang; Xian, Yeming; Zhang, Yongli
- Solar RRL, Vol. 3, Issue 9
Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications
journal, May 2019
- Liu, Zhun; Zhao, Xingang; Zunger, Alex
- Advanced Electronic Materials, Vol. 5, Issue 6
Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications
journal, January 2019
- Roknuzzaman, Md; Zhang, Chunmei; Ostrikov, Kostya (Ken)
- Scientific Reports, Vol. 9, Issue 1
Cs 2 TlBiI 6 : a new lead-free halide double perovskite with direct band gap
journal, August 2019
- Nair, Shruthi; Deshpande, Mrinalini; Shah, Vaishali
- Journal of Physics: Condensed Matter, Vol. 31, Issue 44
Size effect of lead-free halide double perovskite on luminescence property
journal, July 2019
- Han, Peigeng; Zhang, Xue; Mao, Xin
- Science China Chemistry, Vol. 62, Issue 10
From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives
journal, January 2019
- Xiao, Zewen; Song, Zhaoning; Yan, Yanfa
- Advanced Materials, Vol. 31, Issue 47
A pencil-and-paper method for elucidating halide double perovskite band structures
journal, January 2019
- Slavney, Adam H.; Connor, Bridget A.; Leppert, Linn
- Chemical Science, Vol. 10, Issue 48
Small-Band-Gap Halide Double Perovskites
journal, August 2018
- Slavney, Adam H.; Leppert, Linn; Saldivar Valdes, Abraham
- Angewandte Chemie International Edition, Vol. 57, Issue 39
“Unleaded” Perovskites: Status Quo and Future Prospects of Tin‐Based Perovskite Solar Cells
journal, September 2018
- Ke, Weijun; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
- Advanced Materials, Vol. 31, Issue 47
Manipulation of Bi 3+ /In 3+ Transmutation and Mn 2+ ‐Doping Effect on the Structure and Optical Properties of Double Perovskite Cs 2 NaBi 1‐ x In x Cl 6
journal, February 2019
- Zhou, Jun; Rong, Ximing; Zhang, Peng
- Advanced Optical Materials, Vol. 7, Issue 8
Ag/In lead‐free double perovskites
journal, February 2020
- Liu, Fang; Marongiu, Daniela; Pau, Riccardo
- EcoMat, Vol. 2, Issue 1
A Review on Eco-Friendly Quantum Dot Solar Cells: Materials and Manufacturing Processes
journal, April 2018
- Choi, Hyekyoung; Jeong, Sohee
- International Journal of Precision Engineering and Manufacturing-Green Technology, Vol. 5, Issue 2
Research progress on organic–inorganic halide perovskite materials and solar cells
journal, February 2018
- Ono, Luis K.; Qi, Yabing
- Journal of Physics D: Applied Physics, Vol. 51, Issue 9
Pressure‐Induced Emission (PIE) and Phase Transition of a Two‐dimensional Halide Double Perovskite (BA) 4 AgBiBr 8 (BA=CH 3 (CH 2 ) 3 NH 3 + )
journal, October 2019
- Fang, Yuanyuan; Zhang, Long; Wu, Lianwei
- Angewandte Chemie, Vol. 131, Issue 43
Impacts of cation ordering on bandgap dispersion of double perovskites
journal, August 2018
- Kim, Jongseob; Kim, Hyungjun; Chandran, Mahesh
- APL Materials, Vol. 6, Issue 8
Optoelectronic Properties and Defect Physics of Lead-Free Photovoltaic Absorbers ( )
journal, January 2020
- Kangsabanik, Jiban; Ghorui, Supriti; Aslam, M.
- Physical Review Applied, Vol. 13, Issue 1
All‐Inorganic CsCu 2 I 3 Single Crystal with High‐PLQY (≈15.7%) Intrinsic White‐Light Emission via Strongly Localized 1D Excitonic Recombination
journal, September 2019
- Lin, Richeng; Guo, Quanlin; Zhu, Qun
- Advanced Materials, Vol. 31, Issue 46
Progress of Lead‐Free Halide Double Perovskites
journal, January 2019
- Igbari, Femi; Wang, Zhao‐Kui; Liao, Liang‐Sheng
- Advanced Energy Materials, Vol. 9, Issue 12
Double perovskites overtaking the single perovskites: A set of new solar harvesting materials with much higher stability and efficiency
journal, May 2018
- Kangsabanik, Jiban; Sugathan, Vipinraj; Yadav, Anuradha
- Physical Review Materials, Vol. 2, Issue 5
Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics
journal, March 2018
- Sun, Qingde; Wang, Jing; Yin, Wan-Jian
- Advanced Materials, Vol. 30, Issue 15
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics
journal, November 2019
- Agiorgousis, Michael L.; Sun*, Yi‐Yang; Choe, Duk‐Hyun
- Advanced Theory and Simulations, Vol. 3, Issue 1
Small-Band-Gap Halide Double Perovskites
journal, August 2018
- Slavney, Adam H.; Leppert, Linn; Saldivar Valdes, Abraham
- Angewandte Chemie, Vol. 130, Issue 39
Double Perovskites overtaking the single perovskites : A set of new solar harvesting materials with much higher stability and efficiency
text, January 2018
- Kangsabanik, Jiban; Sugathan, Vipinraj; Yadav, Anuradha
- arXiv
Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications
journal, January 2019
- Roknuzzaman, Md; Zhang, Chunmei; Ostrikov, Kostya (Ken)
- Scientific Reports, Vol. 9, Issue 1
A pencil-and-paper method for elucidating halide double perovskite band structures
journal, January 2019
- Slavney, Adam H.; Connor, Bridget A.; Leppert, Linn
- Chemical Science, Vol. 10, Issue 48