Coverage-dependent essential properties of halogenated graphene: A DFT study

Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Olga E. Glukhova, Ming Fa Lin

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


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 s 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 holedoped 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 density of states. The structure- and adatom-enriched essential properties are compared with the measured results, and potential applications are also discussed.

Original languageEnglish
Article number17858
JournalScientific reports
Issue number1
Publication statusPublished - 2017 Dec 1

All Science Journal Classification (ASJC) codes

  • General


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