Influence of Ni doping in a lead-halide and a lead-free halide perovskites for optoelectronic applications

被引:87
作者
Islam, M. N. [1 ]
Hadi, M. A. [2 ]
Podder, J. [1 ]
机构
[1] Bangladesh Univ Engn & Technol, Dept Phys, Dhaka 1000, Bangladesh
[2] Univ Rajshahi, Dept Phys, Rajshahi 6205, Bangladesh
关键词
ELECTRONIC-STRUCTURE; STABILITY;
D O I
10.1063/1.5132985
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Metal halide perovskites have become more popular for applications in solar cells and optoelectronic devices. In this study, the structural, electronic, mechanical, and optical properties of lead and lead-free metal halide cubic perovskites CsPbBr3 and CsGeBr3 and their Ni-doped structures have been studied using the first-principle density functional theory. Ni-doped CsGeBr3 shows enhanced absorbance both in the visible and the ultraviolet region. The absorption edge of Ni-doped CsBBr3 (B = Pb, Ge) shifts toward the lower energy region compared to their undoped structures. Undoped and Ni-doped lead and lead-free halides are found to have a direct bandgap, mechanical stability, and ductility. A combined analysis of the electronic, mechanical, and optical properties of these compounds suggests that lead-free perovskite CsGe0.875Ni0.125Br3 is a more suitable candidate for solar cells and optoelectronic applications.
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页数:8
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