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

GeSe和SnSe在核探测器装置中具有巨大的潜力。在辐照下，点缺陷的形成和迁移可能会严重影响其性能和性能。在这项研究中，通过第一性原理方法对GeSe和SnSe中空位形成和迁移进行了比较研究。结果表明，在两种化合物中，阳离子空位通常比阴离子空位容易形成，并且阳离子空位通常比阴离子空位更容易迁移。对于Ge空位和Sn空位，迁移都是各向异性的，[322]方向是最有利的迁移途径。Ge的迁移能垒为0.54eV，Sn的迁移能垒为0.46-0.52eV，这表明在这两种化合物中都比较容易形成空位簇，