First principles study of gas molecules adsorption on monolayered β-SnSe

Tianhan Liu, Hongbo Qin, Daoguo Yang, Guoqi Zhang

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)
56 Downloads (Pure)


For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.

Original languageEnglish
Article number390
Pages (from-to)1-9
Number of pages9
Issue number6
Publication statusPublished - 1 Jun 2019


  • Adsorption behavior
  • First principles
  • Gas molecules
  • Gas sensor
  • β-SnSe


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