First‐Principles Calculations of Electronic Structure and Optical Properties of Si‐Doped and Vacancy β‐Ga2O3

Abstract The electronic structure and optical properties of Si‐doped β‐Ga 2 O 3 with vacancy are studied using the generalized gradient approximation plus the Hubbard term. The results show that the most easily formed are doping systems, followed by the doped with vacancy systems, and the vacancy systems. The conductivity of β‐Ga 2 O 3 is enhanced significantly after being doped with Si, but its absorptivity decreased. The defect levels generated by the vacancy system can enhance the light absorption capability, especially O vacancy system. The doped with vacancy system may improve the conductivity and absorptivity in the visible range of the β‐Ga 2 O 3 .