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

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

Journal Article · Mon Jun 12 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01042· OSTI ID:1559769

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

^[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

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.

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Research Organization:: Duke Univ., Durham, NC (United States); Lawrence Berkeley National Laboratory (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:: EE0006712; AC02-05CH11231

OSTI ID:: 1559769

Alternate ID(s):: OSTI ID: 1483858

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 318 works

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Ag/In lead‐free double perovskites Liu, Fang; Marongiu, Daniela; Pau, Riccardo EcoMat, Vol. 2, Issue 1 https://doi.org/10.1002/eom2.12017	journal	February 2020
A Review on Eco-Friendly Quantum Dot Solar Cells: Materials and Manufacturing Processes Choi, Hyekyoung; Jeong, Sohee International Journal of Precision Engineering and Manufacturing-Green Technology, Vol. 5, Issue 2 https://doi.org/10.1007/s40684-018-0037-2	journal	April 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
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 ⁺ ) Fang, Yuanyuan; Zhang, Long; Wu, Lianwei Angewandte Chemie, Vol. 131, Issue 43 https://doi.org/10.1002/ange.201906311	journal	October 2019
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
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
All‐Inorganic CsCu ₂ I ₃ Single Crystal with High‐PLQY (≈15.7%) Intrinsic White‐Light Emission via Strongly Localized 1D Excitonic Recombination Lin, Richeng; Guo, Quanlin; Zhu, Qun Advanced Materials, Vol. 31, Issue 46 https://doi.org/10.1002/adma.201905079	journal	September 2019
Progress of Lead‐Free Halide Double Perovskites Igbari, Femi; Wang, Zhao‐Kui; Liao, Liang‐Sheng Advanced Energy Materials, Vol. 9, Issue 12 https://doi.org/10.1002/aenm.201803150	journal	January 2019
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
Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics Sun, Qingde; Wang, Jing; Yin, Wan-Jian Advanced Materials, Vol. 30, Issue 15 https://doi.org/10.1002/adma.201705901	journal	March 2018
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics Agiorgousis, Michael L.; Sun*, Yi‐Yang; Choe, Duk‐Hyun Advanced Theory and Simulations, Vol. 3, Issue 1 https://doi.org/10.1002/adts.201900200	journal	November 2019
Small-Band-Gap Halide Double Perovskites Slavney, Adam H.; Leppert, Linn; Saldivar Valdes, Abraham Angewandte Chemie, Vol. 130, Issue 39 https://doi.org/10.1002/ange.201807421	journal	August 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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