Recently, the application of phosphorene structure analogues in gas sensors has been a hot research topic since the appearance of phosphorene. SnSe monolayer as one of them has been proved to be much more stable propert
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Recently, the application of phosphorene structure analogues in gas sensors has been a hot research topic since the appearance of phosphorene. SnSe monolayer as one of them has been proved to be much more stable properties than phosphorene. Based on the density-functional theory, the interaction between gas molecules (CO, CO
2
, O
2
, NO, NH
3
, SO
2
and NO
2
) and SnSe monolayer are theoretically investigated by first-principles calculation. Macroscopically, gas molecules selective adsorption of SnSe monolayer is analyzed by molecular dynamics. Compared to CO, CO
2
, O
2
, SnSe monolayer performs stronger affinity for SO
2
and NO
2
, which possesses appropriate adsorption energies (−6.000 eV and −0.759 eV) and elevated charge transfers (−0.239 e and −0.328 e). SnSe monolayer chemical adsorption of NO
2
, while physically adsorbing SO
2
, is more suitable for the adsorption mode of SO
2
sensors. Surprisingly, the adsorption amount of SO
2
is 6 times that of NO
2
. Therefore, the adsorption of SO
2
is more likely to occur compared to other gas molecules. For a mixed environment of SO
2
and NO
2
, the adsorption quantity of SO
2
is not significantly affected, while the adsorption of NO
2
is inhibited. Therefore, the SnSe monolayer could be a promising candidate as SO
2
sensors with high selectivity and sensitivity.
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