1. Revealing structural, elastic, electronic and optical properties of potential perovskites K2CuBiX6 (X=Br, Cl) based on first-principles.
- Author
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Hu, De-Yuan, Zhao, Xian-Hao, Tang, Tian-Yu, Lu, Li-Min, Li, Li, Gao, Li-Ke, and Tang, Yan-Lin
- Subjects
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OPTICAL properties , *PEROVSKITE , *LIGHT absorption , *SOLAR cells , *OPTOELECTRONIC devices , *BAND gaps - Abstract
The structural, elastic, electronic and optical properties of K 2 CuBiX 6 (X = Br, Cl) are studied by the first principle calculation in this paper. Their structural and thermodynamic stabilities are guaranteed by the formation energy, binding energy and Born-Huang criterion. The results of elastic constants show that the two materials are ductile and can be applied in foldable optoelectronic devices. Besides, The calculated bandgap values are 1.03 eV and 1.44 eV for K 2 CuBiBr 6 and K 2 CuBiCl 6 , respectively, which is just in the ideal energy gap range of semiconductors. K 2 CuBiX 6 has very small effective mass advantageous to carrier transport. In addition, the optical properties analysis shows that K 2 CuBiX 6 has excellent light absorption properties in ultraviolet–visible wavelength. Due to their suitable bandgaps and good light absorption, K 2 CuBiX 6 has a promising application in solar cells and other optoelectronic devices. In this study, the perovskites K 2 CuBiX 6 (X = Br, Cl) are proposed as functional materials in solar cells. [Display omitted] • The K 2 CuBiX 6 (X = Br, Cl) are very suitable for photosensitive materials of solar cells. • The K 2 CuBiX 6 can be a potential candidate for excellent light absorbing material. • The K 2 CuBiX 6 is the structural and thermodynamic stabilities. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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