Two‐Dimensional Phosphorus Carbide Polymorphs: Influence of Structural Motifs on the Band Gap

In this article, the authors use density functional theory calculations to suggest stable polymorphs of two‐dimensional phosphorus carbide monolayers with 1:1 stoichiometry (PC), which have been discussed as semiconductor compounds with high carrier mobility for electronic circuitry. For that purpose, they verify their stability by molecular dynamics simulations. Furthermore, the authors link the structural motifs to the electronic properties and therefore can explain the reason that leads to the occurrence of a Dirac cone or band gap, respectively. The ongoing research in the field of 2D materials is motivated by the extraordinary properties of representatives like graphene or MoS2, which might have the potential to revolutionize microelectronics and related fields. In this article, based on earlier experimental and theoretical studies, the authors propose possible stable two‐dimensional phosphorus carbide (PC) polymorphs and investigate their stability and electronic properties with density functional theory calculations including molecular dynamics simulations.