Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model

TL;DR

This study develops a tight-binding model for phosphorene to analyze how disorder influences its anisotropic electrical resistivity, revealing the robustness of intrinsic anisotropy despite different disorder types.

Contribution

A new multi-orbital tight-binding model for phosphorene accurately matching DFT results, used to study disorder effects on anisotropic transport properties.

Findings

Intrinsic anisotropy remains robust under various disorder models.

Resistivity depends on lattice orientation and disorder type.

Disorder influences are modulated by potential fluctuation amplitudes.

Abstract

In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using as reference the band structure obtained by a density-functional theory calculation with the hybrid HSE06 functional. We use the optimized tight-binding model to study the effects of disorder on the anisotropic transport properties of phosphorene. In particular, we evaluate how the longitudinal resistivity depends on the lattice orientation for two typical disorder models: dilute scatterers with high potential fluctuation amplitudes, mimicking screened charges in the substrate, and dense scatterers with lower amplitudes, simulating weakly bounded adsorbates. We show that the intrinsic anisotropy associated to the band structure of this material, although sensitive to the type and intensity of the disorder, is robust.