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

Hang XIAO, Xiaoyang SHI, Yayun ZHANG, Mingjia LI, Xiangbiao LIAO*, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

9 Citations (Scopus)


A new 2D crystal, P2S3, is found based on extensive evolutionary algorithm driven structural search. Furthermore, P2S3 is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 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 P2S3 structure can be fine-tuned by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or P2S3 nanotubes, expanding its potential applications in the emerging field of 2D electronics. © 2018
Original languageEnglish
Pages (from-to)288-292
Number of pages5
JournalComputational Materials Science
Early online date5 Sept 2018
Publication statusPublished - Dec 2018
Externally publishedYes

Bibliographical note

The authors acknowledge the support from the National Natural Science Foundation of China (11372241 and 11572238), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).


  • 2D crystal
  • Global minimum structure
  • P2S3
  • Semiconductors
  • Wide band gap


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