Formation and migration of vacancy defects in GeSe and SnSe

The GeSe and SnSe have great potential in nuclear detector devices. Under irradiation, the formation migration of point defects may affect their properties performance significantly. In this study, a comparative study vacancy has been carried out by first-principles method. It is shown that both compounds cation vacancies are generally much easier to form than anion vacancies, migrate vacancies. For Ge Sn vacancy, anisotropic [322] direction most favorable pathway. energy barrier 0.54 eV for 0.46–0.52 suggesting clusters relatively easy compounds, which influence application