Defects Studies in I -Ga2O3 Using an Optimized Hybrid Functional

Abstract

I -Ga2O3 is a very important semiconductor. However, there is still little known about the defects in I -Ga2O3. Experiment alone is not enough to understand, Deak et al. have found tthe hybrid functional with the parameters I /-= 0.26 and I = 0.00 is the optimal HSE for I -Ga2O3 defects studies.This optimized hybrid functional reproduces not only the band gap, but also satisfies the generalized Koopmansa theorem. Herein, the optimized hybrid functional and a modification of the charge correction process were utilized for I -Ga2O3 with the results as follows: a A consistent description of observed carrier trapping by intrinsic defects in I -Ga2O3 was given. a The UV bands can be explained by the self-trapped holes states. The blue band mainly originates from singly negative Ga-O vacancies, and the green band is caused dominantly by interstitial O atoms. In N-doped samples, a nitrogen substitutional on the tetrahedral oxygen site reproduces the observed red luminescence. a a The calculated hyperfine tensor agrees well with the EPR measurement. The calculated results confirm that Mg cannot act as a shallow acceptor in I -Ga2O3. a