Hole Mobility Calculation for Monolayer Molybdenum Tungsten Alloy Disulfide

TL;DR

This paper models hole mobility in monolayer MoW alloy disulfide using a non-parabolic band approach fitted to first-principles calculations, and examines alloy scattering effects.

Contribution

It introduces a simple non-parabolic band model fitted to first-principles data for MoW alloy disulfide to accurately calculate hole mobility.

Findings

Effective mass approximation with non-parabolic correction fits first-principles bands

Alloy scattering significantly impacts hole mobility

Model provides insights into mobility tuning in MoW alloys

Abstract

A simple band model using higher order non-parabolic effect was adopted for single layer molybdenum tungsten alloy disulfide (i.e., $\mathrm{Mo}_{1-x}\mathrm{W}_x\mathrm{S}_2$). The first-principles method considering $2\times2$ supercell was used to study band structure of single layer alloy $\mathrm{Mo}_{1-x}\mathrm{W}_x\mathrm{S}_2$ and a simple band (i.e., effective mass approximation model, EMA) model with higher order non-parabolic effect was used to fit the first-principle band structures in order to calculate corresponding the hole mobility. In addition, we investigate the alloy scattering effect on the hole mobility of $\mathrm{Mo}_{1-x}\mathrm{W}_x\mathrm{S}_2$.