Electronic structure of charged bilayer and trilayer phosphorene

TL;DR

This study uses first-principles calculations to explore how charging affects the electronic properties of bilayer and trilayer phosphorene, revealing increased dielectric response and modified electric field effects on the band gap.

Contribution

It provides new insights into how charge doping influences dielectric screening and electric field-induced band gap closure in multilayer phosphorene.

Findings

Dielectric constant increases with charge density.

Charge carriers reduce band gap reduction under electric fields.

Critical electric field for gap closure is higher with doping.

Abstract

We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied perpendicular to phosphorene layers increases with the charge density and is twice as large as in an undoped system if the electron density is around $5\times10^{13}$cm$^{-2}$. It is known that if few-layer phosphorene is placed under such an electric field, the electron band gap decreases and if the strength of the electric field is further increased, the band gap closes. We show that the electronic screening due to added charge carriers reduces the amount of this reduction in the band gap and increases the critical strength of the electric field for gap closure. If the electron density is around $4\times10^{13}$cm$^{-2}$, for example, this critical field for trilayer phosphorene is 40\% higher than that for a charge-neutral system. The results are directly relevant to experiments on few-layer phosphorene with top and bottom electrical gates and / or with chemical dopants.