Electronic and structural characterization of InN heterostructures grown on β-LiGaO2 (001) substrates

•The In or N adsorption atoms are more favorable O2-termination LiGaO2 (001).•The In adsorption atoms are more favorable than the N atoms for the LiGaO2 (001).•The N–N dimer will be formed with increasing N coverage on LiGaO2 (001) surface.•The defective O2-termination is unstable for the LiGaO2 (001) surface.•The InN and VN defects reduce the occupied states at the InN/LiGaO2 interface.

The structural and electronic properties of a wurtzite InN (11–20) film on an orthorhombic LiGaO2 (001) substrate were systematically studied by first-principle calculations. The In adsorption atoms are more favorable than the N atoms, the N–N dimer will be formed with increasing N coverage on LiGaO2 (001) surface. The calculated surface grand potentials show the perfect O2-termination is more stable than those defective O2-terminated LiGaO2 (001). The InN/O2-terminated LiGaO2 (001) interface is energetically favorable interface among the atomic arrangements of the InN (11–20)‖LiGaO2 (001) interfaces. The antisite defects InN may act as a potential source for p-type behavior of InN on the O2-terminated LiGaO2 (001) surface.