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.