First-principle Studies of armchair graphene nanoribbons

[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.

[发布机构] Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot, 010021, China^1

[效力级别] 数学

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