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. https://doi.org/10.1039/D0CP01607A
The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules : a DFT study
|Author:||Kistanov, Andrey A.1; Korznikova, Elena A.2; Huttula, Marko1;|
1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Institute for Metals Superplasticity Problems, Russian Academy of Sciences, Ufa 450001, Russia
|Online Access:||PDF Full Text (PDF, 3.7 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2020052939744
Royal Society of Chemistry,
|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.
PCCP. Physical chemistry chemical physics
|Pages:||11307 - 11313|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
For A. A. Kistanov, M. Huttula, and W. Cao the financial support is provided by the Academy of Finland (grant no. 311934).
© The Authors 2020. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.