Citation: Cheng PENG, Jianwei WEI, Yating CHEN, Nan HU, Hui ZENG. First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I)[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282 shu

First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I)

Cheng PENG ¹ ,
Jianwei WEI ^1,, ,
Yating CHEN ¹ ,
Nan HU ¹ ,
Hui ZENG ²

1.
Science of College, Chongqing University of Technology, Chongqing 400052, China
2.
School of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Corresponding author: Jianwei WEI, redskywei@cqut.edu.cn
Received Date: 30 July 2023
Revised Date: 13 November 2023

Figures(5)

The electronic and optical properties of the Cs₃Bi₂X₉ (X=Cl, Br, I) was emphatically explored theoretically by density functional theory methods based on first principles, and the influence of interference effect on the these three crystals is systematically elucidated. Our results reveal that the optical properties of the three materials are dominated by the valence electrons in p-orbitals of the Bi and halogen atoms. In the visible region, the absorption peaks have a red shift with increase of atomic number of halogen increases. The optical absorption is special and very sensitive to the interference structure on one-dimensional Cs₃Bi₂Cl₉, but not to that of two-dimensional Cs₃Bi₂Br₉ and zero-dimensional Cs₃Bi₂I₉. The thickness of the Cs₃Bi₂Br₉ film also influences the optical properties. While the zero-dimensional Cs₃Bi₂I₉ is almost unaffected by crystal thickness and surface characteristic.
- interference effect,
- Cs₃Bi₂X₉,
- perovskite,
- first principles
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First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I)

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通讯作者: 陈斌, bchen63@163.com

First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I)