A Study on Enhancing Stability and Conductivity of ZnO Through Controlled Doping

ABSTRACT In this study, we employ first‐principles calculations to investigate the effects of transition metal doping, specifically with vanadium (V) and indium (In), on the crystal structure of zinc oxide (ZnO). The substitution of Zn atoms with V and In dopants is analyzed to assess enhancements in the dielectric and conductive properties of the material. By utilizing Material Studio alongside simulations conducted in CASTEP, we evaluate the density of states (DOS), X‐ray diffraction (XRD) spectra, band structure, and thermal stability of the doped ZnO. Also, we look at different optical characteristics such as conductivity, refractive index, and reflectivity. The calculated elastic values prove the stability of the new structures. This is a detailed computational work that provides useful predictive information and is a solid template of further experimental studies.