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arXiv · 1706.02169

Diversified essential properties in halogenated graphenes

Ngoc Thanh Thuy Tran·Duy Khanh Nguyen·Glukhova O. E.·Ming-Fa Lin
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Abstract

The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the various halogen adsorptions. Fluorination, with the strong multi-orbital chemical bondings, can create the buckled graphene structure, while the other halogenations do not change the planar {\sigma} bonding in the presence of single-orbital hybridization. Electronic structures consist of the carbon-, adatom- and (carbon, adatom)-dominated energy bands. All halogenated graphenes belong to hole-doped metals except that fluorinated systems are middle-gap semiconductors at sufficiently high concentration. Moreover, the metallic ferromagnetism is revealed in certain adatom distributions. The unusual hybridization-induced features are clearly evidenced in many van Hove singularities of the density of states. The structure- and adatom-enriched essential properties are compared with the measured results, and potential applications are also discussed.

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Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Glukhova O. E., Ming-Fa Lin. 2017-06-06. Diversified essential properties in halogenated graphenes. https://arxiv.org/abs/1706.02169

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