Two-Dimensional NbS2 Gas Sensors for Selective and Reversible NO2 Detection at Room Temperature.

Transition metal dichalcogenides (TMDs) have attracted enormous attention in diverse research fields. Especially, gas sensors are considered in a promising application exploiting TMDs. However, the studies are confined to only major TMDs such as MoS2 and WS2. Particularly, the chemoresistive sensing properties of two-dimensional (2D) NbS2 have never been explored. For the first time, we report room temperature NO2 sensing characteristics of 2D NbS2 nanosheets and the sensing mechanisms using first-principles calculations based on density functional theory. The results demonstrate that the NbS2 edges possessing different configurations depending on synthetic conditions differ in the sensing ability of the TMD nanosheets. This study not only broadens the potential of 2D NbS2 for gas sensing applications, but also presents the important role of edge configuration of TMDs depending on synthetic conditions for further studies.