Abstract
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 0.54 eV for Ge vacancy and 0.46–0.52 eV 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.
| Original language | English |
|---|---|
| Article number | 035003 |
| Number of pages | 11 |
| Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
| Volume | 54 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 20 Jan 2021 |
Bibliographical note
Funding Information:H Y Xiao was supported by the Joint funding of National Natural Science Foundation of China (Grant No. U1930120). X T Zu supported by the NSAF Joint Foundation of China (Grant No. U1630126). The theoretical calculations were performed using the supercomputer resources at TianHe-1 located at National Supercomputer Center in Tianjin. Sa Zhang thanks the Chinese Scholarship Council (CSC) for partially supporting the present work.
Publisher Copyright:
© 2021 IOP Publishing Ltd Printed in the UK
Keywords
- Defect formation
- Defect migration
- Density functional theory
- GeSe
- SnSe
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics