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

• Published in: AIP advances Vol. 9; no. 12; pp. 125321 - 125321-8
• Main Authors: Islam, M. N., Hadi, M. A., Podder, J.
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01-12-2019; AIP Publishing LLC
• Subjects: Density functional theory; First principles; Halides; Lead compounds; Lead free; Metal halides; Nickel; Optical properties; Optoelectronic devices; Perovskites; Photovoltaic cells; Solar cells; Stability analysis
• ISSN: 2158-3226; 2158-3226
• DOI: 10.1063/1.5132985

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.