1. Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag2S.
- Author
-
Wuliji, Hexige, Ma, Yupeng, Chen, Heyang, Wei, Tian-Ran, Zhao, Kunpeng, Sun, Yi-Yang, and Shi, Xun
- Subjects
ATOMIC structure ,SILVER sulfide ,SEMICONDUCTORS ,MOLECULAR dynamics ,DENSITY functional theory - Abstract
Silver sulfide in monoclinic phase (α-Ag
2 S) has attracted significant attention owing to its metal-like ductility and promising thermoelectric properties near room temperature. However, first-principles studies on this material by density functional theory calculations have been challenging as both the symmetry and atomic structure of α-Ag2 S predicted from such calculations are inconsistent with experimental findings. Here, we propose that a dynamical approach is imperative for correctly describing the structure of α-Ag2 S. The approach is based on a combination of ab initio molecular dynamics simulation and deliberately chosen density functional considering both proper treatment of the van der Waals interaction and on-site Coulomb interaction. The obtained lattice parameters and atomic site occupations of α-Ag2 S are in good agreement with experimental data. A stable phonon spectrum at room temperature can be obtained from this structure, which also yields a bandgap in accord with experimental measurements. The dynamical approach thus paves the way for studying this important ductile semiconductor in not only thermoelectric but also optoelectronic applications. [ABSTRACT FROM AUTHOR]- Published
- 2023
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