Chemical bonding-induced rich electronic properties of oxygen adsorbed few-layer graphenes

Ngoc Thanh Thuy Tran, Shih Yang Lin, Yu Tsung Lin, Ming Fa Lin

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The electronic properties of graphene oxides enriched by strong chemical bonding are investigated using first-principles calculations. They are very sensitive to the changes in the number of graphene layers, stacking configuration, and distribution of oxygen. The feature-rich electronic structures exhibit destruction or distortion of the Dirac cone, opening of a band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. All of 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) has 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 orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties.

Original languageEnglish
Pages (from-to)4000-4007
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number5
DOIs
Publication statusPublished - 2016 Jan 1

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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