氧化石墨烯纳米带能带结构和态密度的第一性原理研究

摘要

The charge density, energy band structure, density of states and project density of states of graphene oxide nanoribbons were investigated using the first principle calculations based on densi-ty functional theory. The results indicate that the graphene oxide nanoribbons are an indirect band gap semiconductor with an energy gap of 0. 375 eV. The charge density is transferred among C, O and H atoms. The project density of states show that the localization and hybridization between C-2s, 2p,О-2p, H-1s electronic states are induced in the conduction band and valence band. The lo-calization is induced byО-2p electronic states at Fermi level. It plays a major role in improving the semiconductor luminescence effect of graphene oxide nanoribbons.%基于密度泛函理论,采用第一性原理方法,计算了氧化石墨烯纳米带的电荷密度、能带结构和分波态密度.结果表明,石墨烯纳米带被氧化后,转变为间接带隙半导体,带隙值为0.375 eV.电荷差分密度表明,从C原子和H原子到O原子之间有电荷的转移.分波态密度显示,在导带和价带中C-2s、2p,O-2p,H-1s电子态之间存在强烈的杂化效应.在费米能级附近,O-2p态电子局域效应的贡献明显,对于改善氧化石墨烯纳米带的半导体发光效应起到了主要作用.