Citation: JIN Lei, FU Hong-Gang, XIE Ying, YU Hai-Tao. Impact of Cs Coverage on the Structural Stability and Field Emission Performance of Cs/Graphene Compound[J]. Chinese Journal of Inorganic Chemistry, ;2015, (3): 446-451. doi: 10.11862/CJIC.2015.092 shu

Impact of Cs Coverage on the Structural Stability and Field Emission Performance of Cs/Graphene Compound

JIN Lei ¹ ,
FU Hong-Gang ^1,2,, ,
XIE Ying ² ,
YU Hai-Tao ²

1.
1 School of Chemical and Engineering and Techology, Harbin Institute of Techology, Harbin 150001, China;
2.
2 Key Laboratory of Functional Inorganic Material Chemistry of Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

Corresponding author: FU Hong-Gang,
Received Date: 17 October 2014
Available Online: 30 November 2014
Fund Project: 国家重点基础研究项目(No.2013CB934104) (No.2013CB934104) 国家自然科学基金重点项目(No.20131001, 20210004) (No.20131001, 20210004) 国家自然科学基金项目 (No.91122018, 21371053, 21376065) (No.91122018, 21371053, 21376065) 教育部科技创新重大项目培育资金(No.708029)资助项目。 (No.708029)

Relying on the density functional theory(DFT), the structural stability and field emission performance of Cs/graphene compound with different Cs coverage were investigated. The results indicated that the adsorption of single Cs atom on the center site of hexatomic ring is energetically favorable. With the increase of Cs coverage, the adsorption interaction between Cs and graphene are gradually enhanced, (4×4)R 0° and (2×2)R 0° structures are stable. Due to the modification effect of Cs metals, the work function of Cs/graphene system decreases obviously, and it is continuously reduced with increasing of Cs coverage. The computational results of the density of states (DOSs) identified that the reduction of the work function is mainly related to the electron transfer between Cs and graphene. With increasing of Cs coverage, the electronic states will shift to a lower energy position, leading to the increase of Fermi energy and the reduction of work function.
- graphene;field emission;density of function;Cs
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