Tran Ngoc Thanh Thuy, Nguyen Duy Khanh, Glukhova Olga E, Lin Ming-Fa
Department of Physics, National Cheng Kung University, Tainan, 701, Taiwan.
Department of Physics, Saratov State University, Saratov, 410012, Russia.
Sci Rep. 2017 Dec 19;7(1):17858. doi: 10.1038/s41598-017-18170-8.
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.
通过第一性原理方法研究了卤化对石墨烯基本性质的显著影响。在各种卤素吸附情况下，几何结构、电子性质和磁构型有很大差异。氟化由于具有强多轨道化学键，可形成褶皱的石墨烯结构，而其他卤化在单轨道杂化存在时不会改变平面s键。电子结构由碳主导、吸附原子主导和（碳，吸附原子）主导的能带组成。除了在足够高浓度下氟化体系为中间带隙半导体外，所有卤化石墨烯都属于空穴掺杂金属。此外，在某些吸附原子分布中还发现了金属铁磁性。在许多态密度的范霍夫奇点中清楚地证明了异常杂化诱导的特征。将结构和吸附原子丰富的基本性质与测量结果进行了比较，并讨论了潜在应用。
