Evaluation of Threshold Displacement Energies in InP Using Classical Molecular Dynamics.

Benefiting from excellent high-frequency characteristics and superior radiation tolerance, InP is an indispensable material for next-generation high-speed communications, widely applied in optical communication, 6G radio frequency chips, AI optical interconnection, and aerospace radiation-hardened electronics. Although ion implantation greatly promotes the performance optimization of InP-based devices, it inevitably induces lattice displacement defects that degrade device reliability. Hence, quantitative evaluation of the threshold displacement energy (TDE) and dominant defect configurations in InP is essential. Our calculations reveal that the average threshold displacement energy is 18.20 eV for In atoms and 18.94 eV for P atoms. The Ed distributions for both In and P atoms predominantly lie below 30 eV and rarely exceed 40 eV. From 150 K to 900 K, In and P have a large mass difference and exhibit distinct temperature-dependent trends. The threshold displacement energy of In decreases with increasing temperature, whereas that of P rises as temperature increases. Based on the structural analysis of Frenkel pairs formed by displaced atoms, the dominant interstitial configurations are identified. These results provide detailed insights for damage evaluation and defect structure characterization in InP, benefiting ion implantation process optimization and radiation-hardening design of InP electronic devices.