$\pi$-bonding-dominated energy gaps in graphene oxides
Abstract
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds. They are very sensitive to the changes in oxygen concentration and distributions. There exists five types of bondings during the variation from the full to vanishing adsorptions, namely the complete termination, the partial suppression, the 1D bonding, the deformed planar bonding, and the well-behaved one. They can account for the finite and gapless characteristics, corresponding to the O-concentrations of 25\% and 3\%, respectively. The feature-rich chemical bondings dominate band structures and density of states, leading to diverse electronic properties.
Keywords
Cite
@article{arxiv.1512.08693,
title = {$\pi$-bonding-dominated energy gaps in graphene oxides},
author = {Ngoc Thanh Thuy Tran and Shih-Yang Lin and Olga E. Glukhova and Ming-Fa Lin},
journal= {arXiv preprint arXiv:1512.08693},
year = {2015}
}
Comments
19 pages, 4 figures