Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms
arxiv(2024)
Abstract
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.
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