Computational Study of Adsorption behavior of CH4N2O and CH3OH on Fe decorated MoS2 monolayer

Abstract

In this paper, we report the Fe doped MoS₂ monolayer to improve the gas sensing properties. We investigated the electronic properties of Fe doped MoS₂ for sensing Urea and Methanol using Density Functional Theory (DFT). Non-Equilibrium Green's Function (NEGF) was used to calculate the transport properties of the aforementioned nanomaterials. The absorption energy, charge transfer, bandstructure, Density of States (DOS), Projected Density of States (PDOS), I-V characteristics, recovery time and sensitivity of urea and methanol gas molecules on Fe doped MoS₂ were all investigated. As a result, we observed the tremendous change in the electrical and chemical activity of Fe doped MoS₂ for the adsorption of urea and methanol. After the substitution of the Fe atom in the MoS₂ monolayer, the magnetic property was observed. In comparison to pristine MoS₂ and Fe doped MoS₂, the bandgap revealed an improvement in conduction property in adsorbed molecules. The outcome was also confirmed by DOS and PDOS. The Fe doped MoS₂ for urea and methanol adsorption, the I-V curve shows a linear increase in current for bias voltage up to 1.9 V, then a quick fall in current after increasing a few volts. The relative resistance state of the Fe doped MoS₂ based sensor is better, indicating that it can be used as a sensor. At 2 V, the sensitivity for methanol and urea was 82 % and 77.5 %, respectively. For the methanol configuration, the quicker desorption time was calculated to be 0.00015 µs. Our results demonstrate that Fe doped MoS₂ is a promising candidate for a low-cost, stable gas sensor.