文献类型：期刊文献

英文题名：NO2 capture on graphene/WSe2 heterostructure with high sensitivity and selectivity modulated by external electric field

作者：Hao, Guoqiang[1];Zhou, Rui[1];Lei, Weilong[1];Li, Hongbo[1];Zhang, Rui[1];Ye, Xiaojun[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：165

外文期刊名：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录：;EI(收录号：20221111787725);WOS:【SCI-EXPANDED(收录号:WOS:000777849000002)】；

基金：This work was supported by East China University of Science and Technology (200237) . This work was financed by Science and Technology Commission of Shanghai Municipality, China [Grant No. 17DZ1201405] .

语种：英文

外文关键词：Graphene; WSe2; Gas molecule; Electric field; First-principles

摘要：The adsorption performance of ten gas molecules (H-2, N-2, O-2, CO, CO2, H2O, NO, NO2, SO2 and CH4) on graphene/WSe2 heterostructure is studied by means of first-principles calculations. The results show that gas molecules are physisorbed on the heterostructure surface owing to the weak interface interaction between gas molecules and graphene/WSe2. Meanwhile, NO2 has the strongest interactions with the graphene/WSe2 heterostructure among these gas molecules, suggesting the heterostructure has the highest selectivity towards NO2. Moreover, NO2 behaves as an electron acceptor and attracts electrons from graphene/WSe2 heterostructure, resulting in the reduction of Schottky barrier height of the heterostructure. Further, the controlled external electric field regulates the adsorption properties of the gas-graphene/WSe2 system in terms of the adsorption energies, band structures, and charge transfer. It is found that the sensitivity of NO2 on graphene/WSe2 heterostructure can be enhanced under large positive electric field (E = +0.5 V/angstrom), which induced by the charge redistribution between gas and the heterostructure. Our work will provide a preference to design the WSe2-based sensors with high sensitivity and selectivity.