Heterostructural phase diagram of Ga2O3 based solid solution with Al2O3

Ga2O3, which is emerging as semiconductor material due to the ultra-wide bandgap, has tunability in bandgap and lattice constant by alloying Al. However, successful control of alloying phase is still challenging due to its hetemstructural nature and rich polymorphs. Here, we identified the thermodynamic phase diagram of heterostructural (AlxGa1-x)(2)O-3 alloy. Using density-functional theory (DFT) calculations and regular solution model, we calculated the Gibbs-free energy of mixing of hetemstructural polymorphs. Based on the calculation, we show the phase diagram of (AlxGa1-x)(2)O-3 alloy system with a markedly increased metastability than the isostructural alloy, which can make a vast phase space for homogeneous single-phase alloys. We also investigated the correlation between the bandgap and lattice constant within these systems using hybrid DFT calculations, which can guide the device design of Ga2O3 power electronics.