First-principles calculations of point defect migration mechanisms in InP

Abstract

As an important second-generation semiconductor material, Indium Phosphide (InP) possesses significant advantages such as a wide bandgap, high electron mobility, high photoelectric conversion efficiency, and strong radiation resistance. It is considered an excellent material for electronic devices in aerospace applications. However, point defects generated by space radiation particles in InP electronic devices can cause severe degradation of their electrical performance. In this study, first-principles calculations are employed to investigate the stable structures of point defects in InP and calculate the migration energies of nearest-neighbor defects. Four stable structures of In vacancies and three stable structures of P vacancies are identified by constructing the stable structures of point defects in different charge states. The migration process of vacancy defects is studied, revealing that the migration energy of P vacancies is higher than that of In vacancies. Moreover, charged vacancy defects exhibit higher migration energies compared to neutral vacancies, indicating their greater stability. Regarding the migration process of interstitial defects, it is found that the migration energy of interstitial defects is smaller than that of vacancy defects. In the calculation of indium gap migration process with different charge states, two different migration processes were found. In particular, during the migration calculations of P<sub>i</sub><sup>+3</sup> idefects, a special intermediate state is discovered, leading to multiple pathways in the migration energy barrier diagram for migration to the nearest-neighbor position. The research results are helpful to understand the formation mechanism and migration behavior of defects in InP materials, and are important for the design and manufacture of InP devices with long-term stable operation in space environment.