A systematic study of structural, electronic and optical properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$ (M = Mo,W; X = S, Se, Te)

TL;DR

This study systematically investigates atomic scale defects in 2D transition metal dichalcogenides using density functional theory, revealing defect formation energies, electronic states, and optical transitions relevant for nanoengineering and optoelectronic applications.

Contribution

It provides a comprehensive analysis of defect types, formation energies, and their effects on electronic and optical properties in MX$_2$ monolayers, guiding experimental defect engineering.

Findings

X interstitial has lowest formation energy in X-rich conditions.

Defects introduce states in the band gap affecting optical properties.

No magnetism observed in any of the defects studied.

Abstract

In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types of defects, e.g., X vacancy, X interstitial, M vacancy, M interstitial, MX and XX double vacancies have been considered. It has been found that the X interstitial has the lowest formation energy ($\sim$ 1 eV) for all the systems in the X--rich condition whereas for M--rich condition, X vacancy has the lowest formation energy except for \ce{MTe2} systems. Both these defects have very high equilibrium defect concentrations at growth temperatures (1000K-1200K) reported in literature. A pair of defects, e.g., two X vacancies or one M and one X vacancies tend to occupy the nearest possible distance. No trace of magnetism has been found for any one of the defects considered. Apart from X interstitial, all other defects have defect states appearing in the band gap, which can greatly affect the electronic and optical properties of the pristine systems. Our calculated optical properties show that the defect states cause optical transitions at $\sim$ 1.0 eV, which can be beneficial for light emitting devices. The results of our systematic study are expected to guide the experimental nanoengineering of defects to achieve suitable properties related to band gap modifications and characterization of defect fingerprints via optical absorption measurements.