Toward a realistic description of multilayer black phosphorus: from $GW$ approximation to large-scale tight-binding simulations

TL;DR

This paper develops a tight-binding model for multilayer black phosphorus derived from GW calculations, enabling efficient large-scale simulations of its electronic and optical properties with good accuracy.

Contribution

The authors introduce a new tight-binding parametrization for multilayer black phosphorus based on GW calculations, validated against ab initio results and extendable to external fields.

Findings

Model shows good agreement with ab initio results across a wide energy range.

The model can incorporate external fields and many-body effects.

It is suitable for large-scale simulations of multilayer black phosphorus.

Abstract

We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated within the random phase approximation on the basis of density functional theory. We thoroughly validate the model by performing a series of benchmark calculations, and determine the limits of its applicability. The application of the model to the calculations of electronic and optical properties of multilayer BP demonstrates good quantitative agreement with \emph{ab initio} results in a wide energy range. We also show that the proposed model can be easily extended for the case of external fields, yielding the results consistent with those obtained from first principles. The model is expected to be suitable for a variety of realistic problems related to the electronic properties of multilayer BP including different kinds of disorder, external fields, and many-body effects.