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

TL;DR

This study uses density functional theory to analyze the stability and electronic properties of {eta}-phosphorus carbide nano-wires, revealing their potential for tunable electronic applications in nanodevices.

Contribution

It provides the first detailed investigation of the dynamical stability and electronic structure of {eta}-phosphorus carbide nano-wires using ab initio methods.

Findings

{eta}-PCNWs are dynamically stable at 300 K.

Their electronic properties vary with size and shape, being semiconductors, semimetals, or metals.

Potential applications in optical and photovoltaic nanodevices.

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.