Print Email Facebook Twitter First principles study of gas molecules adsorption on monolayered β-SnSe Title First principles study of gas molecules adsorption on monolayered β-SnSe Author Liu, Tianhan (Guilin University of Electronic Technology) Qin, Hongbo (Guilin University of Electronic Technology) Yang, Daoguo (Guilin University of Electronic Technology) Zhang, Kouchi (TU Delft Electronic Components, Technology and Materials; Guilin University of Electronic Technology) Date 2019-06-01 Abstract 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. Subject Adsorption behaviorFirst principlesGas moleculesGas sensorβ-SnSe To reference this document use: http://resolver.tudelft.nl/uuid:fb66e3c7-1ba9-4b80-937c-8a28257874e2 DOI https://doi.org/10.3390/COATINGS9060390 ISSN 2079-6412 Source Coatings, 9 (6), 1-9 Part of collection Institutional Repository Document type journal article Rights © 2019 Tianhan Liu, Hongbo Qin, Daoguo Yang, Kouchi Zhang Files PDF coatings_09_00390.pdf 31.04 MB Close viewer /islandora/object/uuid:fb66e3c7-1ba9-4b80-937c-8a28257874e2/datastream/OBJ/view