https://doi.org/10.1140/epjp/s13360-024-05391-w
Regular Article
Ab initio molecular dynamics simulation of low-energy displacement events in Sb2Se3
School of Physics, University of Electronic Science and Technology of China, 611731, Chengdu, China
Received:
10
March
2024
Accepted:
24
June
2024
Published online:
2
July
2024
The threshold displacement energy (Ed), associated defect configurations, and underlying mechanisms for defect generation in low-energy displacement events of Sb2Se3 are investigated by ab initio molecular dynamics simulations. The results show that the average Ed values along the four high-symmetry crystallographic directions ([001], [100], [110] and [1 
0]) are 16.2 eV and 23.1 eV for Se and Sb, respectively, indicating that the Sb atoms need more energy to be displaced than the Se atoms. Similar defect configurations are produced by all the recoil events, i.e., Frenkel pairs, and most of the interstitial defects are located in the void space between different [Sb4Se6]n ribbons. Besides, the created defects are found to have significant influences on the electronic structures of Sb2Se3, inducing band gap narrowing or defect states in the bandgap.
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