Atomic and electronic structures of interfaces between amorphous (Al2O3)1−x(SiO2)x and GaN polar surfaces revealed by first-principles simulated annealing technique

We report first-principles molecular-dynamics calculations with the simulated annealing technique that clarify the atomic and electronic structures of the semiconductor–insulator interfaces consisting of GaN (0001) and (000[Formula: see text]) faces and the amorphous (Al[Formula: see text]O[Formula: see text])[Formula: see text](SiO[Formula: see text])[Formula: see text]. We confirm that the obtained interfaces are free from dangling bonds, as predicted by our previous calculations, irrespective of the thickness of the amorphous (Al[Formula: see text]O[Formula: see text])[Formula: see text](SiO[Formula: see text])[Formula: see text] layer. This is due to the high atomic density and large mean coordination number near the interfaces caused by atomic diffusion from inside of the insulator to the interfaces. The calculated local density of states of the (Al[Formula: see text]O[Formula: see text])[Formula: see text](SiO[Formula: see text])[Formula: see text]/GaN system quantitatively shows clear band offsets and, more importantly, the absence of deep states in the GaN energy gap. Interestingly, we find that the band alignment causing the offset is not abrupt at the interface but varies gradually near the interface, predicting the existence of transition layers. We determine the thicknesses of the transition layers in the (Al[Formula: see text]O[Formula: see text])[Formula: see text](SiO[Formula: see text])[Formula: see text]/GaN system to be about 10 Å. We argue that those structural characteristics prevent the formation of the dangling-bond origin carrier traps at the interface, and this is a superior feature of the (Al[Formula: see text]O[Formula: see text])[Formula: see text](SiO[Formula: see text])[Formula: see text] as a gate oxide for the GaN-based metal–oxide–semiconductor devices.