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arXiv 1608.07508cond-mat.mes-hall
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基于硅烯纳米带的高灵敏气体传感器

Highly Sensitive Gas Sensors Based on Silicene Nanoribbons

S. M. Aghaei, M. M. Monshi, I. Calizo

摘要:

受近年来二维单分子气体传感器发展的成功启发,我们采用密度泛函理论和非平衡格林函数方法研究了N2、NO、NO2、NH3、CO、CO2、CH4、SO2和H2S等气体分子在硅烯纳米带上的吸附.最稳定的吸附构型,吸附位,吸附能,电荷转移,量子电导调制,和电子能带结构的所有研究的气体分子在SiNR的研究。我们的研究结果表明,NO,NO2和SO2的化学吸附SiNR通过强共价键,表明其潜在的应用一次性气体传感器。此外,CO和NH3化学吸附在SiNR上,具有中等的吸附能,暗示其适合作为高灵敏度的气体传感器。通过气体分子的化学吸附可检测地调制量子电导,这可归因于从气体分子到SiNR的电荷转移。其他研究的气体通过范德华相互作用物理吸附在SiNR上。研究还发现,B或N原子的掺杂均能提高SiNR的吸附能。我们的研究结果表明,SiNR在气体分子传感应用中显示出希望。

英文摘要:

Inspired by the recent successes in the development of two-dimensional based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules such as N2, NO, NO2, NH3, CO, CO2, CH4, SO2, and H2S on silicene nanoribbons using density functional theory and nonequilibrium Green's function methods. The most stable adsorption configurations, adsorption sites, adsorption energies, charge transfer, quantum conductance modulation, and electronic band structures of all studied gas molecules on SiNRs are studied. Our results indicate that NO, NO2, and SO2 are chemisorbed on SiNRs via strong covalent bonds, suggesting its potential application for disposable gas sensors. In addition, CO and NH3 are chemisorbed on SiNRs with moderate adsorption energy, alluding to its suitability as a highly sensitive gas sensor. The quantum conductance is detectably modulated by chemisorption of gas molecules which can be attributed to the charge transfer from the gas molecule to the SiNR. Other studied gases are physisorbed on SiNRs via van der Waals interactions. It is also found that the adsorption energies are enhanced by doping SiNRs with either B or N atom. Our results suggest that SiNRs show promise in gas molecule sensing applications.

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