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.
@article{arxiv.1706.02169,
title = {Diversified essential properties in halogenated graphenes},
author = {Ngoc Thanh Thuy Tran and Duy Khanh Nguyen and Glukhova O. E. and Ming-Fa Lin},
journal= {arXiv preprint arXiv:1706.02169},
year = {2017}
}
Comments
arXiv admin note: substantial text overlap with arXiv:1702.02031