https://doi.org/10.1140/epjp/s13360-023-04407-1
Regular Article
Electron excitation induced structural amorphization in Sb2Se3: an ab initio molecular dynamics study
School of Physics, University of Electronic Science and Technology of China, 611731, Chengdu, China
Received:
14
April
2023
Accepted:
22
August
2023
Published online:
5
September
2023
An ab initio molecular dynamics method is used to investigate the response of Sb2Se3 to electron excitation. It is shown that a structural transition from crystalline to amorphous phase occurs when Sb2Se3 is subjected to 1.37% electron excitation at 300 K. During the structural transition, the electrons of Se 4p orbitals are more easily excited, and new bonds are formed between the Se atoms, which drives Sb disordering and eventually structural amorphization. Moreover, among the A2X3 (A = Sb, Bi; X = O, S, Se) compounds, Sb2Se3 is less tolerant to electron excitation than Sb2O3, Sb2S3, Bi2O3 and Bi2S3, and it is more resistant to electron excitation than Bi2Se3. This study reveals that Sb2Se3 is susceptible to structural amorphization under electron excitation, and its tolerance to electron excitation needs to be enhanced for its applications under radiation environment.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-04407-1.
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