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
Bibliographical noteThe 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
- Wide band gap