Point defects in two-dimensional γ-phosphorus carbide
Kistanov, Andrey A.; Nikitenko, Vladimir R.; Prezhdo, Oleg V. (2020-12-31)
Kistanov, A. A., Nikitenko, V. R., & Prezhdo, O. V. (2021). Point Defects in Two-Dimensional γ-Phosphorus Carbide. The Journal of Physical Chemistry Letters, 12, 620–626. https://doi.org/10.1021/acs.jpclett.0c03608
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.0c03608.
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https://urn.fi/URN:NBN:fi-fe202101081281
Tiivistelmä
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 seven 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 favorable than 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.
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