A First Principles Study of Vacancy Induced Mos2 Monolayer

Abstract

In this research work, we have been investigated the adsorption behavior and the gas sensing properties of S and Mo vacancy MoS2 monolayers for Cl2, PH3, AsH3, BBr3, and SF4 gas molecules based on density functional theory. All the gas molecules show better adsorption towards S and Mo vacancy MoS2 monolayer through van der Waals interaction. To describe the strength of adsorption between the gas molecule and the vacancy created MoS2, the adsorption energy, charge transfer and adsorption distance were calculated. Among all these gas molecule, PH3 adsorption on Mo vacancy MoS2 shows more adsorption energy and charge transfer of -1.8082eV and -0.56e respectively. Followed by BBr3 adsorption on Mo vacancy MoS2 shows more change in the conductivity and SF4 on both S and Mo vacancy MoS2 shows comparatively more adsorption energy and charge transfer than Cl2 and AsH3. The electron transport properties of S and Mo vacancy MoS2 device have been studied to analyze the Transmission Spectrum (TS) and I-V characteristics before and after the adsorption of PH3, SF4 and BBr3. The I-V curve of AmS-MoS2 shows more change in the conductivity after the PH3 adsorption. The I-V characteristics of PH3 AmMo-MoS2, AmMo-MoS2SF4 and ZigMo-MoS2BBr3, shows more change in the conductivity after the adsorption newline