The development of high-performance gas sensing materials is one of the development trends of new gas sensor technology. In this work, in order to predict the gas-sensitive characteristics of HfSe2 and its potential as a gas-sensitive material, the interactions of nonmetallic element (O, S, Te) doped HfSe2 monolayer and small molecules (NH3 and O3) have been studied by first-principles based on density functional theory. The results show that the adsorption of NH3 and O3 on pristine HfSe2 monolayer is weak, and the adsorption strength can be significantly improved by doping O. And O-HfSe2 is chemical adsorption to O3 with large adsorption energy and transfer charge, and the band gap of O[sbnd]HfSe2 disappears after adsorbing O3, indicating that the adsorption of O3 has a significant effect on the electrical properties of the substrate. These mean that O3 is difficult to recover from the substrate surface, thus preventing O-HfSe2 from developing into a sensitive material for O3 detection. After doping S, the charge transfers and adsorption strength to NH3 are the largest, but it is still small. So, the strain effect on the S-HfSe2/NH3 adsorption system is also studied. The results indicate that the adsorption strength of S-HfSe2 to NH3 can be enhanced by stretching S-HfSe2 along x-axis. After absorbing NH3, the conductivity of x-axis strained S-HfSe2 changes, which suggest its sensitivity. And the predicted recovery times of S-HfSe2 surfaces with εx=4%, 6% and 8% are 0.027 s, 1.153 s and 102.467 s, respectively, which suggests that the S-HfSe2 monolayer has the potential to be developed as a sensitive material for NH3 detection. These adsorption mechanism studies can also serve as a theoretical foundation for the experimental design of gas-sensing materials.@en

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