Abstract

Different atmospheric gas molecules (e.g., N2, O2, CO2, H2O, CO, NO, NO2, NH3, and SO2) are absorbed on the pristine hexagonal boron arsenide (BAs) through density functional theory calculations. For each gas molecules, various adsorption positions were considered. The most stable adsorption depended on position, adsorption energy, charge transfer, and work function. SO2 gas molecules had the best adsorption energy, the shortest distance for BAs surface in the atmospheric gas molecule, and a certain amount of charge transfer. The calculation of work function was important for exploring the possibilities of adjusting the electronic and optical properties. Our results presented BAs materials can be the potential gas sensor of SO2 with high sensitivity and selectivity.

Details

Title
The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study
Author
Ren, Jian 1 ; Kong, Weijia 2 ; Ni, Jiaming 3   VIAFID ORCID Logo 

1  School of Computer Science and Technology, Huaiyin Normal University, Huaian, Jiangsu, China 
2  Department of Chemistry, Beijing Normal University, Beijing, China 
3  School of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, Gui, China 
Pages
1-7
Publication year
2019
Publication date
Apr 2019
Publisher
Springer Nature B.V.
ISSN
19317573
e-ISSN
1556276X
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1186/s11671-019-2972-4
ProQuest document ID
2210335525
Copyright
Nanoscale Research Letters is a copyright of Springer, (2019). All Rights Reserved., © 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.