English

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

Materials Science 2021-03-15 v1

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.

Keywords

Cite

@article{arxiv.2103.07332,
  title  = {Dynamical stability and electronic structure of \b{eta}-phosphorus carbide nano-wires},
  author = {S. A. Shcherbinin and S. V. Ustiuzhanina and A. A. Kistanov},
  journal= {arXiv preprint arXiv:2103.07332},
  year   = {2021}
}