Computational Study of Structuraland Electronic Properties of Undoped SnO2 for Renewable Energy

Abstract

Throughout this research, we report on ab-initio study of structural and electronic properties of undoped SnO₂ in rutile phases using the full-potential linearized-augmented-plane waves method (DFT/FP-LAPW) within the local density (LDA) and TB-mBJ (Tran–Blaha modified Becke–Johnson)correction of gap energy and total density of states. The calculated equilibrium lattice parameters are used for plotting the density of states (DOS) and band structure diagrams. The computational results, which we have found,are compared to author’s experimental and theoretical measurements.