First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

Coatings

Daoguo Yang¹  Guoqi Zhang¹  Tianhan Liu¹  Hongbo Qin¹ 

[1] School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, China;

关键词: β-SnSe;    first principles;    gas sensor;    gas molecules;    adsorption behavior;   

DOI  :  10.3390/coatings9060390

来源: DOAJ

【 摘 要 】

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 CO_2, 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.

【 授权许可】

Unknown