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arXiv · 1507.07057

Chemical Bondings Induced Rich Electronic Properties of Oxygen Absorbed Few-layer Graphenes

Ngoc Thanh Thuy Tran·Shih-Yang Lin·Yu-Tsung Lin·Ming-Fa Lin
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Abstract

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and distribution of oxygen. The feature-rich electronic structures exhibit the destruction or distortion of Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. All the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones. For the former, the distorted Dirac-cone structures and the O-dominated energy bands near the Fermi level are revealed simultaneously. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical bondings in O-O, C-O and C-C bonds, being responsible for the diversified properties.

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Ngoc Thanh Thuy Tran, Shih-Yang Lin, Yu-Tsung Lin, Ming-Fa Lin. 2015-07-25. Chemical Bondings Induced Rich Electronic Properties of Oxygen Absorbed Few-layer Graphenes. https://arxiv.org/abs/1507.07057

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