Theoretical investigation on temperature and pressure dependence of structural stability of InP thin layers grown on InP(111)A surface

The growth processes of InP epitaxial layers on InP(111)A P-stabilized surface are theoretically investigated by using our first-principles-based approach which incorporates the growth conditions such as temperature and pressure. Our calculations for adsorption of In and P atoms reveal that the wurtzite structure is feasible at high temperatures with low V/III ratio conditions. On the other hand, at low temperatures with high V/III ratio conditions, the adsorption of P atoms occurs on the surface with In coverage of 0.25, leading to the formation of rotational twins. These results thus imply that the adsorption of P atoms depending on growth conditions plays a role in determining the crystal structure of epitaxial layers on InP(111)A substrates.