题目：

Theoretical investigations on novel SiC₅ siligraphene as gas sensor for air pollutants

作者：

Huilong Dong ^a, *, Lu Wang ^a, Liujiang Zhou ^b, Tingjun Hou ^a, Youyong Li ^a, **

单位：

a. Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, 215123, China

b. Bremen Center for Computational Material Science (BCCMS), Universitat Bremen, Am Fallturm 1, 28359, Bremen, Germany

摘要：

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 0.4e0.6 eV when chemisorb on g-SiC₅ and would open up a considerable band gap due to the orbital hybridization, thus changing the conductivity of gSiC₅ 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.

影响因子：

6.198

分区情况：

1区

链接：

http://www.sciencedirect.com/science/article/pii/S0008622316310028

责任编辑：向丹婷 联系方式：dtxiang@suda.edu.cn