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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: | open |
| Online Access: | PDF Full Text (PDF, 1.1 MB) |
| Persistent link: | http://urn.fi/urn:nbn:fi-fe202101283096 |
| Language: | English |
| Published: |
World Scientific,
2021
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| Publish Date: | 2022-01-18 |
| Description: |
AbstractIn 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. see all
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| Series: |
Journal of micromechanics and molecular physics |
| ISSN: | 2424-9130 |
| ISSN-E: | 2424-9149 |
| ISSN-L: | 2424-9130 |
| Volume: | 5 |
| Issue: | 3 |
| Article number: | 2050007 |
| 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. |