Journal
NANO
Volume 14, Issue 10, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S1793292019501315
Keywords
Gas sensing; monolayer GeSe; first-principles calculations
Funding
- National Natural Science Foundation of China [61874091, 61704040]
- Natural Science Foundation of Zhejiang Province [LGG19F040003]
- Fundamental Research Funds for the Central Universities [20720170012]
- Key Research and Development Plan Project of Zhejiang Province [2018C01036]
- Key Laboratory Fund Project of Science and Technology on Micro-system Laboratory [614280401010317]
- Department of Education of Fujian Province [JT180261]
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The adsorption of various gas molecules (H-2, H2O, CO, NH3, NO and NO2) on monolayer GeSe were investigated by first-principles calculations. The most stable configurations, the adsorption energies, and the amounts of charge transfer were determined. Owing to the appropriate adsorption energies and the non-negligible charge transfers, monolayer GeSe could be a promising candidate as a sensor for NH3, CO, NO and NO2. According to the band structures of the H2O, CO, NH3, NO and NO2 adsorbed systems, the reductions of the bandgaps are caused by the orbital hybridizations between the gas molecules and the underlying GeSe. The partial densities of states reveal the degrees of these orbital hybridizations. The mechanisms of charge transfer are discussed in the light of both traditional and orbital mixing charge transfer theories. The charge transfer of the paramagnetic molecules NO and NO2 could be governed by both charge transfer mechanisms, while for the other gas molecules H-2, H2O, CO and NH3, it was most likely determined by the mixing of the HOMO or LUMO with the GeSe orbitals.
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