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 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.
Highlights
Chemical modifications can dramatically change the essential properties of graphene systems
The planar/buckled structures, the metallic/semiconducting behaviors, the non-magnetism/ferromagnetism, the critical orbital hybridizations, and the van Hove singularities are worthy of a systematic investigation
Theoretical and experimental researchers have been interested in investigating the geometric properties of halogenated graphenes, especially for fluorinated graphene
Summary
Chemical modifications can dramatically change the essential properties of graphene systems. There exist the diversified essential properties, covering the opening of band gap or the distortion of the Dirac-cone structure, the metallic behaviors due to free holes, the creation of the adatom-dominated or (adatom,C)-co-dominated energy bands, the degeneracy or splitting of the spin-related energy bands, the multi- or single-orbital hybridizations in halogen-C bonds, as well as ferromagnetism and non-magnetism. They are further reflected in a lot of special structures of DOS. The theoretical calculations are compared with the experimental measurements on geometric structures and electronic properties; the potential applications are discussed
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
