Dynamical stability and electronic structure of <em>β</em>-phosphorus carbide nanowires
Shcherbinin, S. A.; Ustiuzhanina, S. V.; Kistanov, A. A. (2021-01-18)
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, 5(3), 2050007. https://doi.org/10.1142/s2424913020500071
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.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe202101283096
Tiivistelmä
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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