Strain and Composition Dependencies of the Near-Band-Gap Optical Transitions in Monoclinic (AlxGa1-x)2O3 Alloys with Coherent Biaxial In-Plane Strain on Ga2O3(010)

The bowing of the energy of the three lowest band-to-band transitions in beta-(AlXGa1-X)2O3 alloys is resolved using a combined density-functional theory (DFT) and generalized spectroscopic ellipsometry approach. The DFT calculations of the electronic band structure of both beta-Ga2O3 and theta-Al2O3 allow the linear portion of the energy shift in the alloys to be extracted, and provide a method for quantifying the role of coherent strain present in the beta-(AlXGa1-X)2O3 thin films on (010) beta-Ga2O3 substrates. The energies of band-to-band transitions are obtained using the spectroscopic ellipsometry eigenpolarization model approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017)]. After subtracting the effects of strain, which also induces additional bowing and after subtraction of the linear portion of the energy shift due to alloying, the bowing parameters associated with the three lowest band-to-band transitions in monoclinic beta-(AlXGa1-X)2O3 are found.