A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS2 before after adsorption CO, CO2, N2, NO, NO2 O2, density functional theory (DFT) calculations are made. Calculation results reveal that with P As atoms can be substrate materials for NO gas sensors. However, subsequent CDD ELF calculations, it is found P-doped adsorbs in a chemical way, while As-doped physical way. Also, charge transfer between relatively small not easily detected. Besides, system exhibits greater differences optical (the imaginary part reflectivity dielectric function) than gas. These assist sensor devices making adsorption-related judgments. Through analysis recovery time, DOS PDOS, also verified to promising sensing material, whose time calculated as short 0.169 ms at 300 K.