Back to Search
Start Over
Predicting a two-dimensional P2S3 monolayer: A global minimum structure.
Predicting a two-dimensional P2S3 monolayer: A global minimum structure.
- 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