The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Nanoscale Research Letters

Weijia Kong¹  Jian Ren²  Jiaming Ni³ 

[1] Department of Chemistry, Beijing Normal University;School of Computer Science and Technology, Huaiyin Normal University;School of Mechanical and Electrical Engineering, Guilin University of Electronic Technology;

关键词: Electronic structure;    Density functional theory;    Adsorption energy;    Gas molecule;    BAs;   

DOI  :  10.1186/s11671-019-2972-4

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown