Study of the structural and electronic properties of Zn1−x−yMgxTiyO structures

Abstract

This study investigates the novelty of the crystalline and electronic structure of Mg–Ti-doped ZnO and the codoped Zn1−x−yMgxTiyO structures using Gaussian and plane wave basis sets, as implemented in the CP2K code. The goal of incorporating low concentration of Mg and Ti into ZnO is to influence its electronic properties without significantly altering its geometrical and crystalline structure. Within the framework of density functional theory, we analyze various doped and codoped configurations. Our results show that Ti-doped ZnO exhibits an indirect bandgap, while Mg doping preserves the direct semiconductor behavior of the ZnO structure, with an increase in the bandgap energy. Additionally, the codoped Zn1−x−yMgxTiyO system, at varying concentrations of Ti and Mg, displays minimal lattice deformation. These findings suggest that this material could be a promising candidate for transparent electronic devices, highlighting the importance of understanding the electronic structure of ZnO to optimize its physical properties.