Stacking dependence of carrier transport properties in multilayered black phosphorous

TL;DR

This study investigates how different stacking arrangements in multilayer black phosphorous influence its electronic and optical properties, revealing tunable characteristics that could enable lattice engineering for electronic applications.

Contribution

It provides a comprehensive analysis of stacking order effects on carrier transport and optical properties in multilayer black phosphorous using advanced DFT and NEGF methods.

Findings

ACA stacking yields highest electron and hole transmission.

Band-gap and effective masses are tunable via stacking order.

Stacking order significantly affects carrier transport properties.

Abstract

We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with Generalized Gradient Approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the Meta-Generalized Gradient Approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium Greens function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gap, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.