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Efficient Direct Band Gap Photovoltaic Material Predicted Via Doping Double Perovskites Cs2AgBiX6 (X = Cl, Br)

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2021, 125, 20, 10868-10875
    C: Energy Conversion and Storage

    Efficient Direct Band Gap Photovoltaic Material Predicted Via Doping Double Perovskites Cs2AgBiX6 (X = Cl, Br)
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    • Xinbo Ma
      Xinbo Ma
      Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China
      More by Xinbo Ma
    • Zhenyu Li*
      Zhenyu Li
      Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China
      *Email: [email protected]
      More by Zhenyu Li
      Orcidhttp://orcid.org/0000-0003-2112-9834
    • Jinlong Yang
      Jinlong Yang
      Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China
      More by Jinlong Yang
      Orcidhttp://orcid.org/0000-0002-5651-5340
    Other Access OptionsSupporting Information (1)

    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 20, 10868–10875
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.1c01871
    Published May 13, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    Double perovskites are proposed as a Pb-free substitution of toxic lead-halide perovskite photovoltaic materials. Unfortunately, they are usually either unstable or have an undesirable electronic structure. In this study, we start from a stable double perovskite, Cs2AgBiX6 (X = Cl, Br), which has a large and indirect band gap. Based on first-principles calculations, we find that a transition from indirect to direct band gap can be realized via doping Sn2+ (Ge2+) with occupied 5s (4s) orbitals. At the same time, the band gap decreases to a value suitable for photovoltaic applications. The optical absorption is largely enhanced, and the exciton binding energy is also significantly reduced upon doping. These effects lead to high power conversion efficiencies. For example, the efficiency of Ge–Te-codoped Cs2AgBiCl6 is 31.4%, which is the highest among all known nontoxic stable halide perovskite materials. The results presented here open a new avenue for photovoltaic material design.

    Copyright © 2021 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.1c01871.

    • Band structure analysis for pristine double perovskites and doped systems; energy level of atomic orbitals; electronic structure of the system with a lower doping concentration; lattice parameters, band gap, efficient mass, and efficiency data (PDF)

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    Cited By

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    This article is cited by 26 publications.

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    2. Zongshuai Ji, Yaoyu Liu, Tianyu Wang, Guanfeng Liu, Bing Teng, Shaohua Ji. New-Type Stable Double Perovskite Cs3CuAgI5 Single Crystal with Self-Trapping Exciton Emission for Optoelectronics. Crystal Growth & Design 2024, 24 (1) , 355-361. https://doi.org/10.1021/acs.cgd.3c01070
    3. Wenkang Su, Zhenyu Li. Design of High-Performance Photovoltaic Materials via Codoping of Cs2AgPdX5 (X = Cl, Br). The Journal of Physical Chemistry C 2023, 127 (51) , 24523-24531. https://doi.org/10.1021/acs.jpcc.3c06075
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    14. P D Sreedevi, P Ravindran. Elucidating the photovoltaic effect of monoclinic K 2 SnBr 6 by mixed-cation mixed-halide substitution from first-principles calculations. Journal of Physics D: Applied Physics 2023, 56 (3) , 035104. https://doi.org/10.1088/1361-6463/ac9ec9
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    17. Tao Zuo, Fangfang Qi, ChiYung Yam, Lingyi Meng. Lead-free all-inorganic halide double perovskite materials for optoelectronic applications: progress, performance and design. Physical Chemistry Chemical Physics 2022, 24 (44) , 26948-26961. https://doi.org/10.1039/D2CP03463H
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    19. Ismail A. M. Ibrahim, Chan-Yeup Chung. Lead-free double perovskites: how divalent cations tune the electronic structure for photovoltaic applications. Journal of Materials Chemistry C 2022, 10 (34) , 12276-12285. https://doi.org/10.1039/D2TC02903K
    20. Md. Nurul Islam, Jiban Podder. Semiconductor to metallic transition in double halide perovskites Cs2AgBiCl6 through induced pressure: A DFT simulation for optoelectronic and photovoltaic applications. Heliyon 2022, 8 (8) , e10032. https://doi.org/10.1016/j.heliyon.2022.e10032
    21. P.D. Sreedevi, R. Vidya, P. Ravindran. Antiperovskite materials as promising candidates for efficient tandem photovoltaics: First-principles investigation. Materials Science in Semiconductor Processing 2022, 147 , 106727. https://doi.org/10.1016/j.mssp.2022.106727
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    23. M. A. Hadi, Md. Nurul Islam, Jiban Podder. Indirect to direct band gap transition through order to disorder transformation of Cs 2 AgBiBr 6 via creating antisite defects for optoelectronic and photovoltaic applications. RSC Advances 2022, 12 (24) , 15461-15469. https://doi.org/10.1039/D1RA06308A
    24. Mumtaz Manzoor, M. Waqas Iqbal, M. Imran, N.A. Noor, Asif Mahmood, Yousaf Mohammed Alanazi, Sikandar Aftab. Probing direct bandgap of double perovskites Rb2LiTlX6 (X = Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations. Journal of Materials Research and Technology 2022, 18 , 4775-4785. https://doi.org/10.1016/j.jmrt.2022.04.073
    25. Cai‐Rong Zhang, Hong Chen, Zi‐Jiang Liu, Mei‐Ling Zhang, Wei Wang, You‐Zhi Wu, Hong‐Shan Chen. Formamidinium dopant effects on double perovskite Cs 2 AgBiBr 6 . International Journal of Quantum Chemistry 2022, 122 (4) https://doi.org/10.1002/qua.26846
    26. 悦 夏. Preparation and Optical Properties of Sn-Doped Cs2AgBiCl6 Nanocrystals. Material Sciences 2022, 12 (04) , 341-351. https://doi.org/10.12677/MS.2022.124035
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 20, 10868–10875
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.1c01871
    Published May 13, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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