Point Defects Limited Carrier Mobility in Janus MoSSe monolayer

TL;DR

This study uses first-principles calculations to quantify how various point defects affect electron mobility in Janus MoSSe monolayers, providing guidelines for defect management in device fabrication.

Contribution

It introduces the concept of saturation defect concentration ($C_{ ext{sat}}$) to quantify defect tolerance and ranks common defects by their impact on mobility in Janus MoSSe.

Findings

Selenium substituting for sulfur is relatively tolerant with $C_{sat} \\approx 2.07 \\times 10^{-4}$.

Selenium vacancies are the most sensitive defect with $C_{sat} \\approx 3.65 imes 10^{-5}$.

Provides quantitative benchmarks for defect impact to guide high-mobility device fabrication.

Abstract

Point defects, often formed during the growth of Janus MoSSe, act as built-in scatterers and affect carrier transport in electronic devices based on Janus MoSSe. In this study, we employ first-principles calculations to investigate the impact of common defects, such as sulfur vacancies, selenium vacancies, and chalcogen substitutions, on electron transport, and compare their influence with that of mobility limited by phonons. Here, we define the saturation defect concentration ($C_{\mathrm{sat}}$) as the highest defect density that still allows the total mobility to remain within 90\% of the phonon-limited value, providing a direct measure of how many defects a device can tolerate. Based on $C_{\mathrm{sat}}$, we find a clear ranking of defect impact: selenium substituting for sulfur is relatively tolerant, with $C_{\mathrm{sat}}\approx2.07\times10^{-4}$, while selenium vacancies are the most sensitive, with $C_{\mathrm{sat}}\approx3.65\times10^{-5}$. Our $C_{\mathrm{sat}}$ benchmarks and defect hierarchy provide quantitative, materials-specific design rules that can guide the fabrication of high-mobility field-effect transistors, electronic devices, and sensors based on Janus MoSSe.