New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study

This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped 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 (DFT), we analyze various doped and co-doped configurations. Our results show that Ti-doped ZnO exhibits an indirect band gap, while Mg doping preserves the direct semiconductor behavior of ZnO structure, with an increase in band gap energy. Additionally, the co-doped 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.