Coverage-dependent Essential Properties of Halogenated Graphene: A DFT Study

Overview

Journal Sci Rep

Specialty Science

Date 2017 Dec 21

PMID 29259262

Citations 4

Authors

Ngoc Thanh Thuy Tran

Duy Khanh Nguyen

Olga E Glukhova

Ming-Fa Lin

Affiliations

Soon will be listed here.

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.

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