University of Oulu

Kistanov, A., Korznikova, E., Huttula, M., Cao, W. (2020) The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study, Phys. Chem. Chem. Phys., 2020,22, 11307-11313.

The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules : a DFT study

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Author: Kistanov, Andrey A.1; Korznikova, Elena A.2; Huttula, Marko1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Institute for Metals Superplasticity Problems, Russian Academy of Sciences, Ufa 450001, Russia
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.7 MB)
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Language: English
Published: Royal Society of Chemistry, 2020
Publish Date: 2020-05-29


The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties of PC and, hence, the productivity of PC-based devices is still unknown. Herein a first-principles investigation is performed to study the most structurally stable α- and β-PC allotropes upon their interaction with environmental molecules, including NH₃, NO, NO₂, H₂O, and O₂. It is predicted that NH₃, H₂O, and O₂ are physisorbed on α- and β-PC while NO and NO₂ may easily form a covalent bond with the PC. Importantly, NO and NO₂ possess low adsorption energies on PC which compared to these on graphene and phosphorene. Moreover, both molecules are strong acceptors to PC with a giant charge transfer of ∼1 e per molecule. For all the considered molecules PC is found to be more sensitive compared to graphene and phosphorene. The present work provides useful insight into the effects of environmental molecules on the structure and electronic properties of α- and β-PC, which may be important for their manufacturing, storage, and application in gas sensors and electronic devices.

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Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Volume: 22
Pages: 11307 - 11313
DOI: 10.1039/D0CP01607A
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Funding: For A. A. Kistanov, M. Huttula, and W. Cao the financial support is provided by the Academy of Finland (grant no. 311934).
Copyright information: © The Authors 2020. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.