| Popis: |
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. |
