First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (X I, Br, Cl)

材料科学 铅(地质) 工程物理 凝聚态物理 结晶学 化学 物理 地貌学 地质学 工程类
作者
De‐Yuan Hu,Xian‐Hao Zhao,Tian‐Yu Tang,Limin Lu,Li Li,Li-Ke Gao,Yan-Lin Tang
出处
期刊:Materials today communications [Elsevier BV]
卷期号:29: 102842-102842 被引量:68
标识
DOI:10.1016/j.mtcomm.2021.102842
摘要

In this paper, the structural, elastic, electronic and optical properties of lead-free double perovskites Cs 2 CuBiX 6 (X I, Br, Cl) were studied by using first-principles calculations. The negative binding energies (E b ) and formation energies (E f ) show that Cs 2 CuBiX 6 can be synthesized and they meet thermodynamic stability. The Cauchy's pressures of double perovskites Cs 2 CuBiX 6 are positive, which indicate that these three perovskites are ionic crystals. The calculated results of Pugh’s ratio (B/G) and Poisson's ratio (υ) reveal that the three perovskite materials are all ductile compounds. Furthermore, these three perovskite materials are all anisotropic. The results show that double perovskites Cs 2 CuBiX 6 are indirect band gap semiconductors. The band gap values of double perovskites Cs 2 CuBiX 6 (X I, Br, Cl) are 0.78 eV, 1.13 eV and 1.29 eV, respectively, which are appropriate for photosensitive materials of solar cells. In addition, the effective mass values of electrons and holes of these three perovskite materials are very small, which is conducive to the transport of carriers. In the study of optical properties, we found that these three perovskite materials have better absorption performance for visible light. Due to the appropriate band gaps and prominent light absorption, the lead-free double perovskites Cs 2 CuBiX 6 can be potential candidates for lead-free photovoltaic materials. • First-principles method was adopted to study the structural, elastic, electronic and optical properties of lead-free double perovskites Cs 2 CuBiX 6 (X I, Br, Cl). • The band gap values of double perovskites Cs 2 CuBiX 6 (X I, Br, Cl) are 0.78 eV, 1.13 eV and 1.29 eV, respectively, which are appropriate for photosensitive materials of solar cells. • In the study of optical properties, we found that the double perovskites Cs 2 CuBiX 6 (X I, Br, Cl)have better absorption performance for visible light, so they have great potential to be applied to the absorber layer of solar cells.
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