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arXiv · 2103.07332

Dynamical stability and electronic structure of \b{eta}-phosphorus carbide nano-wires

S. A. Shcherbinin·S. V. Ustiuzhanina·A. A. Kistanov
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Abstract

In this work, \b{eta}-phosphorus carbide 1D nano-wires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered \b{eta}-PCNWs at 300 K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, \b{eta}-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 \b{eta}-PCNWs may be used in optical and photovoltaic nanodevices.

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S. A. Shcherbinin, S. V. Ustiuzhanina, A. A. Kistanov. 2021-03-12. Dynamical stability and electronic structure of \b{eta}-phosphorus carbide nano-wires. https://doi.org/10.1142/s2424913020500071

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