First-Principles Study on Diffusion of Cd in CuInSe_2

摘要

We have investigated the migration energy of Cd atom in CuInSe_2 (CIS) with a Cu vacancy by first-principles calculations. The activation energy of Cd migration in CIS and migration pathways are obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The theoretical migration energy of Cd atom in CIS is 0.99 eV. The migration energy of Cd atom (Cd→V_(Cu)) in CIS is comparable to that of Cu migration (Cu→V_(Cu)) in CIS (1.06 eV). This result indicates that Cd diffusion in CIS easily occurs like Cu diffusion.