講演情報
[9p-A33-16]A DFT Study of Au-Functionalized MoSe2 via Irradiation for Advanced NO2 Gas Detection
〇(DC)Aditya Kushwaha1, SHALINI VARDHAN2, NEERAJ GOEL1, HARSHIT KUMAR MISHRA3 (1.NSUT, DELHI, 2.GCET, GREATER NOIDA, 3.NXP SEMICOND., NOIDA)
キーワード：
2D MATERIALS、DFT、GAS SENSOR
Nitrogen dioxide (NO2) poses severe risks to human health and the environment, necessitating sensitive and selective gas sensors. Two-dimensional transition metal dichalcogenides like MoSe2 offer promising sensing capabilities; however, their compact layered structure limits gas-surface interactions at room temperature. Herein, we employ first-principles density functional theory to investigate Au ion beam irradiation as a strategy to functionalize gold within the MoSe2 lattice for enhanced NO2 adsorption. A 4*4*1 MoSe2 monolayer supercell with Au decoration was modeled using the DMol3 module in Material Studio with PBE+DNP+DSPP corrections. Results show that Au decoration reduces the bandgap from 1.482 eV to 1.389 eV, improving electrical conductivity. Charge density difference and Mulliken analyses reveal a substantial electron withdrawal of 0.67e from Au@MoSe2 to NO2, indicating stronger interaction. The adsorption energy increases significantly from -0.689 eV (pristine) to -1.057 eV (Au@MoSe2), confirming superior NO2 uptake. These findings demonstrate that irradiation-induced Au-decorated MoSe2 is a promising candidate for advanced room-temperature NO2 gas sensors.