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

Journal article (2019)

Authors

Tianhan Liu Guilin University of Electronic Technology
Hongbo Qin Guilin University of Electronic Technology
Daoguo Yang Guilin University of Electronic Technology
Kouchi Zhang Guilin University of Electronic Technology, Electronic Components, Technology and Materials - EEMCS
Research Group
Electronic Components, Technology and Materials (EEMCS) (TU Delft)
Copyright: © 2019 Tianhan Liu, Hongbo Qin, Daoguo Yang, Kouchi Zhang
DOI: https://doi.org/10.3390/COATINGS9060390
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Published Date

01-06-2019

Language

English

Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Microelectronics

Research Group

Electronic Components, Technology and Materials

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.