Gap control in phosphorene/BN structures from first principles calculations

TL;DR

This study uses first-principles calculations to explore how stacking and encapsulating phosphorene with boron nitride layers affect its electronic band gap, revealing complex dependencies on interlayer spacing and stacking order.

Contribution

It provides a detailed analysis of band gap modulation in phosphorene/BN heterostructures using DFT and GW methods, highlighting the effects of stacking and encapsulation.

Findings

Band gap increases at low P-BN interlayer spacings.

Band gap drops below isolated phosphorene at intermediate distances (~4 Å).

Encapsulation doubles the band gap increase compared to freestanding phosphorene.

Abstract

Using both DFT as well as $G_0W_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause the phosphorene band gap to increase at low P - BN interlayer spacings, while the band gap is found to drop below that of isolated phosphorene in the BN/P bilayer at intermediate distances around 4 \AA. Subsequent stacking of BN layers, i.e. BN/BN/P and BN/BN/BN/P is found to have a negligible effect at the DFT level while at the $G_0W_0$ increased screening lowers the band gap as compared to the BN/P bilayer. Encapsulation between two BN layer is found to increase the phosphorene band gap by a value approximately twice that observed when going from freestanding phosphorene to BN/P. We further investigate the use of the $\rm{GLLB-SC}$ functional as a starting point for $G_0W_0$ calculations showing it to, in the case of phosphorene, yield results close to those obtained from $GW_0@\rm{PBE}$ calculations.