| Summary: | We report the interaction between gas molecules (NO<sub>2</sub> and NH<sub>3</sub>) and the SnSe<sub>2</sub> monolayers with vacancy and dopants (O and N) for potential applications as gas sensors. Compared with the gas molecular adsorbed on pristine SnSe<sub>2</sub> monolayer, the Se-vacancy SnSe<sub>2</sub> monolayer obviously enhances sensitivity to NO<sub>2</sub> adsorption. The O-doped SnSe<sub>2</sub> monolayer shows similar sensitivity to the pristine SnSe<sub>2</sub> monolayer when adsorbing NO<sub>2</sub> molecule. However, only the N-doped SnSe<sub>2</sub> monolayer represents a visible enhancement for NO<sub>2</sub> and NH<sub>3</sub> adsorption. This work reveals that the selectivity and sensitivity of SnSe<sub>2</sub>-based gas sensors could be improved by introducing the vacancy or dopants.
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