First-principle investigation of monoclinic (AlxInyGa1−x−y)2O3 quaternary alloys

Abstract

First-principle density functional theory calculations were performed to explore electronic and structural properties of β-(AlxInyGa1−x−y)2O3 quaternary alloys with both Al-content (x) and In-content (y) ranging from 0% to 18.75%. The β-(AlxInyGa1−x−y)2O3 quaternary alloys exhibit indirect band gap property with the bandgap energy varying from 4.432 to 5.171 eV. Electron effective masses are also presented for β-(AlxInyGa1−x−y)2O3 quaternary alloys, showing a general reduction with In-content increases but a general increment with Al-content increases in the material. Further analysis indicates the possibility of achieving lattice-matched or near-lattice-matched β-(AlxInyGa1−x−y)2O3/β-Ga2O3 structures system, which is critical for high performance field effect transistor and deep ultraviolet photodetector applications. Our work shows that the β-(AlInGa)2O3 alloys with proper tuning of Al- and In-content have strong potential to be used as part of the epitaxial layers for β-Ga2O3-based material system.