First principles studies for electronic structure of β-Ga2O3 and GaAs

Heterojunctions based on the compounding of wide and narrow bandgap materials provide a material basis for the realization of high-performance electronic and optoelectronic devices, but before constructing it, it’s necessary to study the electronic structure of the selected materials for theoretical analysis. In this paper, we found out β-Ga 2 O 3 and GaAs are ideal candidates for wide-narrow bandgap recombination. The band structures and density of states of β-Ga 2 O 3 and GaAs were calculated by first principles based on DFT theory for the analysis of electronic structures, and the results are in good agreement with the experimental work. Simulation calculation saves time and cost and can be used as a powerful tool for material analysis and prediction of material properties. These findings will facilitate the analysis and design of electronic and optoelectronic devices based on the combination of β-Ga 2 O 3 and GaAs.