arXiv subjects

Ngoc Thanh Thuy Tran

Publications and source records attributed to Ngoc Thanh Thuy Tran.

21 records · Page 2Linked to original sources

arXiv2015

$π$-bonding-dominated energy gaps in graphene oxides

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 $π$ 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.

cond-mat.mtrl-sci↗

arXiv2015

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

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.

cond-mat.mtrl-sci↗

arXiv2015

H-Si bonding-induced unusual electronic properties of silicene: a method to identify hydrogen concentration

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states strongly depend on different hydrogen configurations and concentrations. The competition of strong H-Si bondings and weak sp3 hybridization dominate the electronic properties. Chair configurations belong to semiconductors, while the top configurations show a nearly dispersionless energy band at the Fermi level. Both two systems display H-related partially flat bands at middle energy, and recovery of low-lying πbands during the reduction of concentration. Their densities of states exhibit prominent peaks at middle energy, and the top systems have a delta-funtion-like peak at E=0. The intensity of these peaks are gradually weakened as the concentration decreases, providing an effective method to identify the H-concentration in scanning tunneling spectroscopy experiments.

cond-mat.mtrl-sci↗