Electronic and optical properties of bilayer blue phosphorus

TL;DR

This study explores the electronic and optical characteristics of monolayer and bilayer blue phosphorus using DFT and tight-binding models, highlighting its potential for electronic applications due to its large band gap and weak interlayer interactions.

Contribution

It provides detailed DFT and tight-binding analysis of bilayer blue phosphorus, including band gap variation under electric fields and optical response, which is novel for this material.

Findings

Large electronic band gap identified

Band gap varies with external electric field

Weak interlayer coupling suggests easy exfoliation

Abstract

We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB Hamiltonian for monolayer and bilayer blue phosphorus by using the DFT results. The variation of energy band gap with applied external electric field for two different stacks of bilayer blue phosphorus are also shown. We examine the linear response of the systems due to the external electromagnetic radiation in terms of the dielectric functions in the DFT theory. The relatively large electronic band gap and possibility of exfoliation form bulk structure due to weak interlayer coupling, make blue phosphorus an appropriate candidate for future electronic devices.