Study of GaN adsorption on the Si surface

The adsorption energy, the band structures and DOS (density of states) of GaN on surface of Si(1 0 0) and Si(1 1 1) are calculated by the first-principle using plane-wave pseudo-potentials method based on the density functional theory in order to know the adsorption between the surface of Si and GaN. The calculation results show that GaN is easier adsorbed on the surface of Si(1 0 0) than the surface of Si(1 1 1) under the same experimental condition. There are strong charge distributions between N and Si atom. The bandgap of GaN on surface of Si(1 0 0) becomes a little narrower than that of pure GaN. On the other hand, GaN film is deposited on the surface of Si(1 0 0) by ECR-MOPECVD (electron cyclotron resonance-plasma enhanced chemical vapor deposition) at low temperature. For substrate of Si(1 1 1), no film is obtained under the same experimental condition.