First-principle Studies of armchair graphene nanoribbons

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Wang, N.M.^1 ; Zhao, G.J.^1 ; Liang, X.X.^1 ; Song, T.L.^1

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot, 010021, China^1

关键词: Armchair graphene nanoribbons;    Density of state;    Direct band gap;    First principle calculations;    First-principle study;    Hydrogen atoms;    Localized state;    Semiconductor properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012170/pdf
DOI  :  10.1088/1742-6596/490/1/012170

来源: IOP

【 摘 要 】

In this article, by using the first principle calculations based on the density functional theory, we present a detailed investigation of the energy band and density of states of armchair graphene nanoribbons (AGNRs) with bare and H-terminated edges. Based on the structural optimization results, we compute the energy band and density of states of considered nanoribbons. The results show that there is a direct band gap for bare and H-terminated edges AGNRs, and indicate AGNRs have semiconductor properties for both cases our calculated. There are localized states turns up at -2.520eV for the case of bare edges, after modification of hydrogen atoms, the localized states disappeared, the band gap is widened form 0.535eV for the bare edges to 0.722eV for H-terminated edges, at the same time, and the energy band degeneracy appeared.