DFT screening of Ga-dopped ScInO3 perovskite for optoelectronic and solar cell applications

Abstract

First principle calculation for structural, electronic and the optical properties of Ga doped ScInO3 perovskite has been investigated in the current research work. CASTEP code has been implemented under DFT using exchange correlation under GGA-PBE. The perovskite material has a cubic pm3m structure that is stable and has a super cell of 2 × 2 × 1. Doping of “Ga” at “Sc” site changes the band structure of ScInO3, increasing the band gap and converting it from indirect to direct band gap, density of states (DOS) and partial density of states (PDOS) also change and move toward conduction band. Band gap increases from 0.158 eV to 1.285 eV. On this oxide, computer simulations have been performed for the very first times. This could result in significant advancements in storage techniques. ScInO3 has optical properties, and the increasing the band gap which makes it fruitful nominee for photovoltaic and optoelectronic materials.