Gas-Sensing Properties of B/N-Modified SnS2 Monolayer to Greenhouse Gases (NH3, Cl2, and C2H2)
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Geometry Optimization
3.2. NH3, Cl2, and C2H2 Adsorption on B-SnS2 and N-SnS2 Surfaces
3.2.1. Gas Adsorption on B-SnS2 Surface
3.2.2. Gas Adsorption on N-SnS2 Surface
3.3. Analysis of Gas-Sensing Response
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Conflicts of Interest
References
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Configuration | Structure | EHOMO (eV) | ELUMO (eV) | Eg (eV) |
---|---|---|---|---|
B-SnS2 | Figure 3a | −0.209 | −0.190 | 0.019 |
N-SnS2 | Figure 3b | −0.221 | −0.196 | 0.025 |
System | Structure | d (Å) | Eads (eV) | QT (e) |
---|---|---|---|---|
B-SnS2/NH3 | Figure 4a | 2.055 | −1.735 | 0.254 |
B-SnS2/Cl2 | Figure 4b | 1.776 | −2.204 | −0.422 |
B-SnS2/C2H2 | Figure 4c | 2.531 | −0.272 | 0.172 |
System | Structure | d (Å) | Eads (eV) | QT (e) |
---|---|---|---|---|
N-SnS2/NH3 | Figure 6a | 2.162 | −0.408 | 0.147 |
N-SnS2/Cl2 | Figure 6b | 2.915 | −0.245 | −0.136 |
N-SnS2/C2H2 | Figure 6c | 2.361 | −0.272 | −0.197 |
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Zhang, A.; Dong, A.; Gui, Y. Gas-Sensing Properties of B/N-Modified SnS2 Monolayer to Greenhouse Gases (NH3, Cl2, and C2H2). Materials 2022, 15, 5152. https://0-doi-org.brum.beds.ac.uk/10.3390/ma15155152
Zhang A, Dong A, Gui Y. Gas-Sensing Properties of B/N-Modified SnS2 Monolayer to Greenhouse Gases (NH3, Cl2, and C2H2). Materials. 2022; 15(15):5152. https://0-doi-org.brum.beds.ac.uk/10.3390/ma15155152
Chicago/Turabian StyleZhang, Aijuan, Aijuan Dong, and Yingang Gui. 2022. "Gas-Sensing Properties of B/N-Modified SnS2 Monolayer to Greenhouse Gases (NH3, Cl2, and C2H2)" Materials 15, no. 15: 5152. https://0-doi-org.brum.beds.ac.uk/10.3390/ma15155152