Abstract
First-Principles DFT calculations are carried out to investigate electronic and structural properties of (BxGa1-x)2O3 alloys in both monoclinic and orthorhombic phases. Generally, the alloying with boron results in the increasing of the bandgap energy and reduction of the lattice constants of (BxGa1-x)2O3 alloys. In addition, the formation enthalpy is calculated to predict its growth feasibility. The band alignment between Ga2O3 and B2O3 is also investigated, which shows the type-II offset in monoclinic phase and type-I offset in orthorhombic phase, respectively. Our studies provide important insight regarding the potential of (BxGa1-x)2O3 alloys for III-Oxide based electronic and optoelectronic device applications.
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