Effects of gas adsorption on monolayer Si2BN and implications for sensing applications
| Autor: | Udo Schwingenschlögl, Altynbek Murat, Vasudeo Pandurang Babar |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Adsorption Physisorption Chemisorption Chemical physics Electrical resistivity and conductivity 0103 physical sciences Monolayer General Materials Science Density functional theory 010306 general physics 0210 nano-technology Electronic band structure Anisotropy |
| Zdroj: | Journal of Physics: Condensed Matter. 32:355602 |
| ISSN: | 1361-648X 0953-8984 |
| DOI: | 10.1088/1361-648x/ab8d72 |
| Popis: | Using density functional theory, we investigate the adsorption behavior of CO, NH3, and NO molecules on monolayer Si2BN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic properties are discussed. The CO and NH3 molecules show physisorption with moderate adsorption energies, whereas the NO molecule is subject to chemisorption. We further calculate the current–voltage characteristics using the non-equilibrium Green’s function formalism. Significant anisotropy is observed for the armchair and zigzag directions, consistent with the anisotropy of the electronic band structure. Pronounced enhancement of the resistivity upon gas adsorption indicates that monolayer Si2BN is promising as gas sensing material. |
| Databáze: | OpenAIRE |
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