University of Oulu

Shcherbinin, S. A., Ustiuzhanina, S. V., & Kistanov, A. A. (2021). Dynamical stability and electronic structure of β-phosphorus carbide nanowires. Journal of Micromechanics and Molecular Physics, 2050007. https://doi.org/10.1142/s2424913020500071

Dynamical stability and electronic structure of β-phosphorus carbide nanowires

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Author: Shcherbinin, S. A.1; Ustiuzhanina, S. V.2; Kistanov, A. A.3
Organizations: 1Southern Federal University, 344006 Rostov-on-Don, Russia
2Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 450001 Ufa, Russia
3Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe202101283096
Language: English
Published: World Scientific, 2021
Publish Date: 2022-01-18
Description:

Abstract

In this work, β-phosphorus carbide 1D nanowires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered β-PCNWs at 300 K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, β-PCNWs can be semiconductors, semimetals or metals depending on their size and form. Thus, owning to their unique shape and high tunability of electronic properties, β-PCNWs may be used in optical and photovoltaic nanodevices.

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Series: Journal of micromechanics and molecular physics
ISSN: 2424-9130
ISSN-E: 2424-9149
ISSN-L: 2424-9130
Volume: In press
DOI: 10.1142/S2424913020500071
OADOI: https://oadoi.org/10.1142/S2424913020500071
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Subjects:
Funding: For A.A.K. this work is supported by the Academy of Finland grant No. 311934. S.A.Sh. acknowledges the financial support by the Ministry of Education and Science of the Russian Federation (state task in the field of scientific activity, Southern Federal University), theme N BAS0110/20-3-08IF.
Copyright information: Electronic version of an article published as Journal of Micromechanics and Molecular Physics, 2021, 2050007, doi: 10.1142/s2424913020500071 © World Scientific Publishing Company, https://doi.org/10.1142/s2424913020500071.