An ab initio study on gas sensing properties of graphene and Si-doped graphene
An ab initio study on gas sensing properties of graphene and Si-doped graphene
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DOI：
10.1140/epjb/e2011-20225-8
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发表时间：
2011-06
期刊：
影响因子：
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通讯作者：
Y. Zou;Feng Li;Zhonghua Zhu;Mingwen Zhao;X. G. Xu;X. Su
中科院分区：
文献类型：
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作者：
Y. Zou;Feng Li;Zhonghua Zhu;Mingwen Zhao;X. G. Xu;X. Su
为了探索石墨烯作为气体传感器的潜在应用，采用从头算方法研究了一系列小分子气体（如CO、O2、NO2和H2O）在石墨烯（PG）和掺硅石墨烯（SiG）上的吸附行为.结果表明，PG的电子性质对O2和NO2分子的吸附敏感，而CO和H2O分子的吸附对PG的电子性质影响不大.与PG相比，SiG对CO、O2、NO2和H2O的吸附活性更高。SiG与吸附分子之间的强相互作用导致SiG的电子性质发生显著变化。因此，我们认为SiG可以作为CO、O2、NO2和H2O的气体传感器。
In order to exploit the potential applications of graphene as gas sensors, the adsorptions of a series of small gas molecules (such as CO, O2, NO2and H2O) on pristine graphene (PG) and Si-doped graphene (SiG) have been investigated by ab initio calculations. Our results indicate that the electronic properties of PG are sensitive to O2and NO2molecules, but not changed much by the adsorption of CO and H2O molecules. Compared with PG, SiG is much more reactive in the adsorption of CO, O2, NO2and H2O. The strong interactions between SiG and the adsorbed molecules induce dramatic changes to the electronic properties of SiG. Therefore, we suggest that SiG could be a good gas sensor for CO, O2, NO2and H2O.