Density functional theory study of Mg₃TeO₆ with excellent optical properties and p-type performance

Due to the limitations of existing p-type transparent conductive oxides (TCOs), this study aims to identify alternative p-type TCO materials with improved performance through first-principles calculations. The electronic, optical, and transport properties of Mg₃TeO₆ were systematically investigated. Calculations show that Mg₃TeO₆ is a TCOs with a wide bandgap and good visible light transmittance at different thicknesses, indicating its potential applications in the field of transparent materials. The transport properties of Mg₃TeO₆ at room temperature were calculated, and it was found that the p-type conductivity of Mg₃TeO₆ can reach 6.95 S cm^-1. It has certain comparability with some reported theoretical values of p-type TCO. These results suggest that Mg₃TeO₆ is a promising candidate for transparent electronics, although further experimental validation is required.

First-principles calculations based on density functional theory and density functional perturbation theory were employed to execute all calculations in this work. The structural properties were optimized using GGA-PBE functionals, while HSE06 mixed functionals were used for accurate prediction of electronic band structures.