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

► We investigate the growth processes of InP epitaxial layers on InP(111)A. ► Ab-initio-based approach which incorporates temperature and pressure is employed. ► Wurtzite structure can be formed for high temperature and low P pressure. ► Rotational twins can be formed for low temperature and high P pressure.