The Structural, Electronic, and Optical Characteristics of Sb2−xMxO3 (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Abstract

Herein, structural, electronic, and optical characteristics of pristine Sb2O3 and doped Sb2−xMxO3 (M = Cu, Ni, Zn; x = 0.25) for optoelectronic and allied applications are computed using Tran–Blaha modified Becke–Johnson (TB‐mBJ) approximation along with Hubbard correction. The calculated negative ground‐state energy values and absence of imaginary frequency at Gamma (point predict the dynamical and structural stability of all studied composites. The spin‐polarized electronic band structure, density of states (DOS), and 3D iso‐surface charge density analysis show reduced energy bandgap values for Sb2−xMxO3 with dopant at site B. In addition, Sb2−xNixO3 is found with minimal energy bandgap along spin‐down configuration. As regards optical response of composites, Sb2−xNixO3 offers maximum electromagnetic absorption in UV region and highest optical conductivity. Henceforth, Sb2−xNixO3 is found as most promising candidate among all studied composites for optoelectronic and allied applications.