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

J Podder,M A Hadi,M N Islam

doi:10.1063/1.5132985

J Podder, M A Hadi + Show 1 more

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https://doi.org/10.1063/1.5132985

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Abstract

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.

Highlights

Metal halide cubic perovskites are a family of semiconductors that bear the potential to convey inexpensive and more proficient photovoltaic uses than silicon-based technology
We aim to examine the effect of Ni-doping in CsGeBr3 along with its lead based counterpart CsPbBr3 for optoelectronic and photovoltaic applications using density functional theory (DFT) through investigating the optical, electronic, and mechanical properties
We have found that the Ni-doping elevates the valence bands of CsPbBr3 at higher energy positions, and as a result, the valence bands cross the Fermi level and the bandgap reduces to some extent [see Figs. 2(b) and 5(a)]

Summary

Introduction

Metal halide cubic perovskites are a family of semiconductors that bear the potential to convey inexpensive and more proficient photovoltaic uses than silicon-based technology. Metal halide cubic perovskites have been devoted to huge research effort, owing to their exceptional optoelectronic properties including wide tunable direct bandgap with high light absorption potential, long charge diffusion length, excellent charge carrier mobility, low carrier recombination rate, small excitation binding energy, high optical absorption, high dielectric constant, and low reflectivity. Due to these unique properties, they are used extensively in the field of lightemitting diodes, photovoltaics, and solar-to-fuel energy conversion devices.. The perovskite structure may be explained by a cubic close packed AX3 sublattice with divalent B-site cations within the sixfold coordinated (octahedral) cavities

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