Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure

TL;DR

This paper reports the discovery of a new stable 2D P2S3 crystal structure with a wide band gap, identified through evolutionary algorithms, and explores its potential for electronic applications.

Contribution

The study introduces a globally optimized 2D P2S3 structure with confirmed stability, expanding the known 2D phosphorus sulfide materials.

Findings

New 2D P2S3 structure is dynamically, thermally, and chemically stable.

The P2S3 monolayer has a wide band gap of 4.55 eV.

Electronic properties can be tuned via stacking, nanoribbons, or nanotubes.

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 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 stoichiometries. It is a wide band gap (4.55 eV) semiconductor with P-S {\sigma} bonds. The electronic properties of P2S3 structure can be modulated by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or rolling into P2S3 nanotubes, expanding its potential applications for the emerging field of 2D electronics.