Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases

Abstract

Oxygen-containing toxic gases such as CO and NOx (x = 1, 2) have presented significant challenges to both the atmospheric environment and human well-being, thus prompting the development of efficient gas sensors for their detection at room temperature. In this work, we investigated the feasibility of B, Ga, In-doped WS2 (B-WS2, Ga-WS2 and In-WS2) monolayers as potential gas-sensitive materials for monitoring CO and NOx based on first-principles calculations, with a specific focus on analyzing the adsorption energy, electronic properties and recovery time. The results show that the doping of B, Ga, In atoms enhances the conductivity of WS2 monolayer and significantly improves the adsorption properties of WS2 towards CO and NOx. With the exception of the CO@In-WS2 system, all the systems exhibit chemisorption with adsorption energies ranging from −0.56 eV to −3.18 eV. Interestingly, the presence of H2O, CO and N2 in the atmosphere does not affect the capturing ability of B-WS2, Ga-WS2 and In-WS2 towards the target gases. Moreover, with the exception of the CO@In-WS2 system, the critical desorption temperatures of CO and NOx all exceed 300 K, highlighting the potential of the B/Ga/In-WS2 as effective adsorbents for NO and NO2 at room temperature and standard atmospheric pressure. Finally, the sensitivity and recovery time of CO and NOx on doped WS2 are evaluated. The findings confirm that Ga-WS2 exhibits a well-balanced combination of sensitivity and response speed, making it suitable as a reusable gas sensor for the detection of CO and NO, while In-WS2 is suitable for detecting NO and NO2. This study offers valuable theoretical insights into the design of innovative gas nanosensors for the detection of oxygen-containing toxic gases.