Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

Meng, Weiwei; Wang, Xiaoming; Xiao, Zewen; Wang, Jianbo; Mitzi, David B.; Yan, Yanfa

doi:10.1021/acs.jpclett.7b01042

Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

Journal Article · Fri Jun 16 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01042· OSTI ID:1483858

Meng, Weiwei ^[1]; Wang, Xiaoming ^[2]; ^[2]; ^[3]; ^[4]; ^[2]

Department of Physics and Astronomy and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States; School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University, Wuhan 430072, China
Department of Physics and Astronomy and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States
School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University, Wuhan 430072, China; Science and Technology of High Strength Structural Materials Laboratory, Central South University, Changsha 410083, China
Department of Mechanical Engineering and Materials Science and Department of Chemistry, Duke University, Durham, North Carolina 27708, United States

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.

View Accepted Manuscript (DOE)

Research Organization:: Duke Univ., Durham, NC (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

Grant/Contract Number:: AC02-05CH11231; EE0006712

OSTI ID:: 1483858

Alternate ID(s):: OSTI ID: 1559769

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 13 Vol. 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Pressure-induced structural transition and band gap evolution of double perovskite Cs ₂ AgBiBr ₆ nanocrystals Fu, Ruijing; Chen, Yaping; Yong, Xue Nanoscale, Vol. 11, Issue 36 https://doi.org/10.1039/c9nr07030c	journal	January 2019
Quasiparticle effects on the linear and nonlinear susceptibility of ZnGeP ₂ Xie, Hua; Fang, Shenghao; Zhao, He RSC Advances, Vol. 9, Issue 61 https://doi.org/10.1039/c9ra08172k	journal	January 2019
Electronic, magnetic and optical properties of MnPX ₃ (X = S, Se) monolayers with and without chalcogen defects: a first-principles study Yang, Juntao; Zhou, Yong; Guo, Qilin RSC Advances, Vol. 10, Issue 2 https://doi.org/10.1039/c9ra09030d	journal	January 2020
Diperovskite (NH ₄ ) ₃ FeF ₆ /graphene nanocomposites for superior Na-ion storage Hao, Zhanghui; Fuji, Masayoshi; Zhou, Jisheng Sustainable Energy & Fuels, Vol. 3, Issue 10 https://doi.org/10.1039/c9se00439d	journal	January 2019
Two-dimensional lead-free halide perovskite materials and devices Wang, Jie; Dong, Jianchao; Lu, Feifei Journal of Materials Chemistry A, Vol. 7, Issue 41 https://doi.org/10.1039/c9ta06455a	journal	January 2019
Dimensional reduction of the small-bandgap double perovskite Cs ₂ AgTlBr ₆ Connor, Bridget A.; Biega, Raisa-Ioana; Leppert, Linn Chemical Science https://doi.org/10.1039/d0sc01580f	journal	January 2020
Impacts of cation ordering on bandgap dispersion of double perovskites Kim, Jongseob; Kim, Hyungjun; Chandran, Mahesh APL Materials, Vol. 6, Issue 8 https://doi.org/10.1063/1.5027230	journal	August 2018
Research progress on organic–inorganic halide perovskite materials and solar cells Ono, Luis K.; Qi, Yabing Journal of Physics D: Applied Physics, Vol. 51, Issue 9 https://doi.org/10.1088/1361-6463/aaa727	journal	February 2018
Cs ₂ TlBiI ₆ : a new lead-free halide double perovskite with direct band gap Nair, Shruthi; Deshpande, Mrinalini; Shah, Vaishali Journal of Physics: Condensed Matter, Vol. 31, Issue 44 https://doi.org/10.1088/1361-648x/ab32a5	journal	August 2019
Recent progress in Pb-free stable inorganic double halide perovskites Li, Zhenzhu; Yin, Wanjian Journal of Semiconductors, Vol. 39, Issue 7 https://doi.org/10.1088/1674-4926/39/7/071003	journal	July 2018
Mechanochemical synthesis of the lead-free double perovskite Cs ₂ [AgIn]Br ₆ and its optical properties Breternitz, Joachim; Levcenko, Sergiu; Hempel, Hannes Journal of Physics: Energy, Vol. 1, Issue 2 https://doi.org/10.1088/2515-7655/ab155b	journal	January 2019
Optoelectronic Properties and Defect Physics of Lead-Free Photovoltaic Absorbers Cs 2 Au I Au III X 6 ( X = I , Br ) Kangsabanik, Jiban; Ghorui, Supriti; Aslam, M. Physical Review Applied, Vol. 13, Issue 1 https://doi.org/10.1103/physrevapplied.13.014005	journal	January 2020
Double perovskites overtaking the single perovskites: A set of new solar harvesting materials with much higher stability and efficiency Kangsabanik, Jiban; Sugathan, Vipinraj; Yadav, Anuradha Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/physrevmaterials.2.055401	journal	May 2018
Double Perovskites overtaking the single perovskites : A set of new solar harvesting materials with much higher stability and efficiency Kangsabanik, Jiban; Sugathan, Vipinraj; Yadav, Anuradha arXiv https://doi.org/10.48550/arxiv.1801.07078	text	January 2018

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