Presentation Information
[9p-A33-15]First-Principles Investigation of Irradiation-Induced Mo-Doped TiS2 for Advanced NO2 Gas Detection
〇(DC)SHALINI VARDHAN1, ADITYA KUSHWAHA2, NEERAJ GOEL2, RITU RAJ SINGH2 (1.GCET, GREATER NOIDA, 2.NSUT, DELHI)
Keywords:
2D MATERIALS,DFT,GAS SENSOR
Nitrogen dioxide detection is critical for environmental monitoring and human health protection. Two-dimensional transition metal dichalcogenides like titanium disulfide offer promising gas sensing capabilities however their densely packed layers limit gas surface interactions at room temperature. Herein we employ first-principles density functional theory to investigate molybdenum doping via ion irradiation as a strategy to enhance nitrogen dioxide adsorption on a titanium disulfide monolayer. A three by three by one titanium disulfide supercell with substitutional molybdenum dopants was modeled using the CASTEP code with Perdew Burke Ernzerhof plus Tkatchenko Scheffler van der Waals corrections. Results show that molybdenum doping reduces the bandgap from zero point zero nine nine electron volts in pristine to zero point zero eight nine electron volts improving electrical conductivity. Charge density difference and Mulliken population analyses reveal a significant electron transfer of zero point five zero electrons from molybdenum doped titanium disulfide to nitrogen dioxide indicating stronger interaction. The adsorption energy increases substantially from minus zero point two zero one electron volts in pristine to minus two point nine eight eight electron volts in molybdenum doped titanium disulfide confirming superior nitrogen dioxide uptake. These findings suggest that irradiation induced molybdenum doped titanium disulfide is a promising candidate for advanced room temperature nitrogen dioxide gas sensors.