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

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.