First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)†

Abstract

Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe₂, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe₂ systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe₂ enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe₂ doped system, making it a promising candidate for the design of methyl acetate sensors.