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Predicting a two-dimensional P2S3 monolayer: A global minimum structure.

Predicting a two-dimensional P2S3 monolayer: A global minimum structure.

Authors :
Xiao, Hang
Shi, Xiaoyang
Zhang, Yayun
Li, Mingjia
Liao, Xiangbiao
Chen, Xi
Source :
Computational Materials Science. Dec2018, Vol. 155, p288-292. 5p.
Publication Year :
2018

Abstract

Graphical abstract Abstract A new 2D crystal, P 2 S 3 , is found based on extensive evolutionary algorithm driven structural search. Furthermore, P 2 S 3 is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P 2 S 3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometry. It is a wide band gap (4.55 eV) semiconductor with PsbndS σ bonds. The electronic properties of P 2 S 3 structure can be fine-tuned by stacking into multilayer P 2 S 3 structures, forming P 2 S 3 nanoribbons or P 2 S 3 nanotubes, expanding its potential applications in the emerging field of 2D electronics. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09270256
Volume :
155
Database :
Academic Search Index
Journal :
Computational Materials Science
Publication Type :
Academic Journal
Accession number :
132487226
Full Text :
https://doi.org/10.1016/j.commatsci.2018.08.061