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• W2943840119 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." @default.
• W2943840119 created "2019-05-16" @default.
• W2943840119 creator A5019081570 @default.
• W2943840119 creator A5053935554 @default.
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• W2943840119 date "2019-04-16" @default.
• W2943840119 modified "2023-10-18" @default.
• W2943840119 title "The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study" @default.
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• W2943840119 doi "https://doi.org/10.1186/s11671-019-2972-4" @default.
• W2943840119 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6468030" @default.
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• W2943840119 hasPublicationYear "2019" @default.
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