University of Oulu

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.

Point defects in two-dimensional γ-phosphorus carbide

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Author: Kistanov, Andrey A.1; Nikitenko, Vladimir R.2; Prezhdo, Oleg V.2,3
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2National Research Nuclear University MEPhI, 115409 Moscow, Russia
3Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 1.7 MB)
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Language: English
Published: American Chemical Society, 2021
Publish Date: 2021-12-31


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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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 12
Pages: 620 - 626
DOI: 10.1021/acs.jpclett.0c03608
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Funding: A.A.K. acknowledges the financial support provided by the Academy of Finland (311934). O.V.P. acknowledges funding from the U.S. National Science Foundation (CHE-1900510).
Dataset Reference: The Supporting Information is available free of charge at
Copyright information: 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