Point Defects in Silicon-Doped β-Ga₂O₃: Hybrid-DFT Calculations.

ABSTRACT: In this work, hybrid density functional theory calculations are used to evaluate the structural and electronic properties and formation energies of Si-doped β-Ga₂O₃. Overall, eight interstitial (Si_i) and two substitutional (Si_Ga) positions are considered. In general, our results indicate that the formation energy of such systems is significantly influenced by the charge state of the defect. It is confirmed that it is energetically more favorable for the substitution process to proceed under Ga-poor growth conditions than under Ga-rich growth conditions. Furthermore, it is confirmed that the formation of Si_GaI with a tetrahedral coordination geometry is more favorable than the formation of Si_GaII with an octahedral one. Out o

SUBMITTER: Shokri A 

PROVIDER: S-EPMC10666250 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature