Predicting a two-dimensional P2S3 monolayer: A global minimum structure
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.08.061
Abstract: Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio molecular… read more here.
Keywords: global minimum; two dimensional; structure; p2s3 monolayer ... See more keywords
Predicting two-dimensional diphosphorus silicide monolayer by the global optimization method
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137514
Abstract: Abstract Using CALYPSO methodology, we proposed a stable two-dimensional P2Si monolayer, as examined via cohesive energy, mechanical criteria and all positive phonon spectra. The P2Si monolayer is an indirect semiconductor with large band-gap of 1.6055… read more here.
Keywords: monolayer; p2si monolayer; two dimensional; predicting two ... See more keywords