Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants
Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants
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新型SiC5硅石墨烯作为空气污染物气体传感器的理论研究
DOI：
10.1016/j.carbon.2016.11.029
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发表时间：
2017-03-01
期刊：
影响因子：
10.9
通讯作者：
Li, Youyong
中科院分区：
文献类型：
--
作者：
Dong, Huilong;Wang, Lu;Li, Youyong
基于石墨烯的气体传感器受限于对气体分子的弱物理吸附，而硅掺杂是提高其灵敏度的一种有效方法。通过密度泛函研究，我们报道了一种在检测某些特定空气污染物方面具有巨大潜力的新型SiC5硅石墨烯（g - SiC5）。g - SiC5像石墨烯一样是半金属的，具有良好的结构和热稳定性。通过比较12种常见气体分子的吸附性能，我们发现亲核气体分子能与g - SiC5形成稳定的化学吸附。在这12种气体分子中，NO、HCHO和SO2在g - SiC5上化学吸附时表现出0.4 - 0.6 eV范围内的适中吸附能，并且由于轨道杂化会打开相当大的带隙，从而改变g - SiC5的导电性，使传感成为可能。进一步的比较研究表明，g - SiC5在气体传感方面优于硅掺杂石墨烯和其他硅石墨烯，这使得g - SiC5成为一种有前途的材料，可作为气体传感器从空气混合物中检测NO、HCHO或SO2。（C）2016爱思唯尔有限公司。保留所有权利。
The graphene-based gas sensors are limited by the weak physisorption to gas molecules, and the doping of silicon is an effective way to enhance its sensitivity. By density functional investigations, we reported a novel SiC5 siligraphene (g-SiC5) with great potential in detecting and sensing, some specific air pollutants. The g-SiC5 is semimetallic as graphene is, possessing good structural and thermal stability. By comparing the adsorption performance of 12 common gas molecules, we have revealed that the nucleophilic gas molecules could form stable chemisorption with g-SiC5. Among the 12 gas molecules, NO, HCHO and SO2 exhibit moderate adsorption energies in the range of 0.4-0.6 eV when chemisorb on g-SiC5 and would open up a considerable band gap due to the orbital hybridization, thus changing the conductivity of gSiC(5) and making the sensing feasible. The further comparative research demonstrates that the g-SiC5 is superior to Si-doped graphene and other siligraphenes in gas sensing, enabling g-SiC5 to be a promising material as gas sensor for detecting NO, HCHO or SO2 from air mixture. (C) 2016 Elsevier Ltd. All rights reserved.