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

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.