Au-doped B2CN3 monolayer as a nitrogen dioxide remover and sulfur dioxide sensor

The urgent need for the effective detection of toxic gasses and the clean energy source hydrogen has been regarded paramount in both industrial productions as well as in the everyday lives of people. Due to their exceptionally high surface-to-volume ratio and superior carrier transport properties, two-dimensional (2D) materials are considered highly promising candidates for gas sensors with enhanced sensitivity. This theoretical study examines the detection characteristics of an Au-doped B2CN3 monolayer (AB2CN3ML) in relation to four distinct gasses, namely SO2, NO2, H2S, and H2, utilizing a DFT method. The adsorption energy of NO2 gas on the monolayer surface was found to be -1.84 eV, which is approximately 84 % higher than that of SO2 gas and about 87 % higher than that of H2S gas. The adsorption of NO2 gas on the AB2CN3ML surface shows a charge transfer of approximately 0.931 e. In contrast, the adsorption of H2S and SO2 gases indicates charge transfers of about -0.109 e and 0.843 e, respectively. The estimated recovery time suggests that the AB2CN3ML functions as a remover of NO2 with outstanding sensitivity. Also, the sensitiveness of the AB2CN3ML to NO2 was 98 %, and that of SO2 was above 74 %. These results establish a theoretical foundation for the potential use of the AB2CN3ML in gas sensing applications, particularly as an effective sensor of SO2 and remover of NO2.