[14p-P10-1~25] Joint Session K "Wide bandgap oxide semiconductor materials and devices"（Poster）

[14p-P10-12] First-Principles Calculations of Band Gap and Band Off-Set of M₂O₃ (M=Al, Ga, In)

〇Kazuhiro Shimada¹, Yuto Nakao¹, Naoki Fujieda¹ (1.Kanto Gakuin Univ.)

Keywords:Gallium oxide, first-principles calculation, band gap

We performed first-principles calculations to estimate the values of the band gap and band off-set of Al2O3, Ga2O3, and In2O3 with their stable structure of corundum, gallia, and bixbyite crystals based on density functional theory. Exchange energy functional was computed according to the recipe of Wu and Cohen, and self-interaction correction was applied to p and d electrons according to the half ionization technique, namely GGA-1/2 approach. The branch point energy was referred in calculating the values of band off-set. Calculated values of the band gap were in good agreement with available experimental data.