Point Defects in Two-Dimensional γ-Phosphorus Carbide
arXiv:2103.07328 · doi:10.1021/acs.jpclett.0c03608
Abstract
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced γ allotrope of 2D phosphorus carbide (γ-PC) is conducted. The defects, such as antisites, single C or P, and double C and P and C and C vacancies, are found to be stable in γ-PC, while the Stone-Wales defect is not presented in γ-PC due to its transition metal dichalcogenides-like structure. The formation energies, stability, and surface density of the considered defect species as well as their influence on the electronic structure of γ-PC is systematically identified. The formation of point defects in γ-PC is found to be less energetically favourable then in graphene, phosphorene, and MoS2. Meanwhile, defects can significantly modulate the electronic structure of γ-PC by inducing hole/electron doping. The predicted scanning tunneling microscopy images suggest that most of the point defects are easy to distinguish from each other and that they can be easily recognized in experiments.
References in corpus (5)
- Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
- GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
- The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
- Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
- Indirect to direct gap crossover in two-dimensional InSe revealed by ARPES