Effects of the Substitutions and Vacany Defects on the Stable monolayer structures of Black and Blue Arsenic Phosphorus: A First Principles Study

TL;DR

This study uses first principles calculations to explore how substitutions and vacancies affect the electronic and magnetic properties of buckled and puckered arsenic phosphorus monolayers, revealing tunable band gaps and magnetic states.

Contribution

It provides new insights into defect-induced property modifications in arsenic phosphorus monolayers using first principles methods.

Findings

Buckled and puckered arsenic phosphorus are semiconductors with band gaps of 1.858 eV and 0.924 eV.

Defects can induce magnetic states and convert semiconductors into metals.

Band gaps can be tuned from metallic to semiconducting states, useful for applications.

Abstract

We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic phosphorus are taken into account which are called buckled (B-AsP) and puckered (Pu-AsP). From our numerical calculations we predicted the optimized states of a single-layer buckled and puckered honeycomb like allotropes of AsP. We demonstrate that buckled and puckered arsenic phosphorus are semiconducting single layers with band gap energies 1.858 eV and 0.924 eV, respectively. Especially, we have found that the puckered monolayer has a direct band gap. Furhermore, we examined the electronic and magnetic properties of various kind of point defects including single and double vacancies, antisite and substitutions on both buckled and puckered arsenic phosphorus. We conclude that AsP monolayers can attain magnetic state with vacancies and the semiconductor nature can turn into metal with diverse defect types. In considered system also the band gap of B-AsP can be tuned from metal character to 1.858 eV and for Pu-AsP from metal to 0.924 eV which these ranges are especially important for radar and atmosferic applications.