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.

Original languageEnglish
Pages (from-to)33-38
Number of pages6
JournalApplied Surface Science
Publication statusPublished - 2019

    Research areas

  • Adsorption quantity, SnSe monolayer, SO gas sensors

ID: 53646876