Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms

Processes of diffusion of As and P atoms in InP and InAs, and atomic and energy structure of group-V vacancies and interstitial P and As atoms in InP and InAs have been investigated using density functional theory. Formation energies of group-V vacancies in InP and InAs and P and As interstitial atoms in InP and InAs have been calculated with hybrid functional. The main types of migration jumps have been determined, and the energy favorable migration paths and migration barriers of As and P atoms diffusion in InP and InAs via vacancies and interstitial atoms have been calculated using climbing image nudged elastic band method. In the case of diffusion of As and P atoms in InP and InAs via interstitial atoms the diffusion process occurs via indirect interstitial mechanism. The migration energy barriers for the vacancy diffusion mechanism are 1.5-2.0 eV, the migration energy barriers for the interstitialcy mechanism are 0.3-0.6 eV. The interstitial atoms have higher formation energies compared to the formation energies of the vacancies, and total activation energies of the diffusion are comparable for the vacancy and interstitialcy mechanisms. The obtained results will be useful for modeling of the diffusion processes in semiconductor structures based on InP and InAs.