Ferromagnetism in Semihydrogenated Graphene Sheet

Zhou, Jian; Wang, Qian; Sun, Qiang; Chen, X. S.; Kawazoe, Yoshiyuki; Jena, P.

doi:10.1021/nl9020733

Cited by 822 publications

(761 citation statements)

References 26 publications

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“…In contrast, as predicted by Zhou et al [30], semihydrogenation (one completely covered carbon sublattice on one side) produces the ferromagnetic, indirect narrow-gap semiconductor graphone. Although the latter system has not yet been synthesized, the transition from graphene to graphone and graphane with increasing degree of hydrogenation shows that the amount of adatom coverage is decisive for the properties of the resulting graphene derivate.…”

Section: Introductionmentioning

confidence: 74%

Optical conductivity of hydrogenated graphene from first principles

2014

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We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave method, as implemented in the WIEN2K density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as absorption, of hydrogenated graphene. We find that the optical conductivity of graphene in the infrared, visible, and ultraviolet range has different characteristic features depending on the degree of hydrogen coverage. This opens up new possibilities to tailor the optical properties of graphene by reversible hydrogenation, and to determine the hydrogen coverage of hydrogenated graphene samples in the experiment by contact-free optical absorption measurements.

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Section: Introductionmentioning

confidence: 74%

Optical conductivity of hydrogenated graphene from first principles

2014

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“…Moreover, ferromagnetism in semihydrogenated graphene has been predicted theoretically. 27 Chemical functionalization can also change the indirect gap of the 2D polysilane to a direct gap 28 and the metallic silicon surface to a semiconductor in different cesium coverages. 29 Then, what is the case of 2D fewZnOLs?…”

Section: B Fluorinated Few-znolsmentioning

confidence: 99%

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Chen

Wang

Zhu

et al. 2010

The Journal of Chemical Physics

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We systematically explore the stability, bonding characteristics, and electronic and magnetic properties of two-dimensional ͑2D͒ few zinc oxide layers ͑few-ZnOLs͒ with or without fluorination by using density functional theory approach. The pristine few-ZnOLs favor stable planar hexagonal structures, which stem from their unique bonding characteristics: The intralayer Zn-O interaction is dominated by covalent bonding while the interaction between layers is weak ionic bonding. Furthermore, we demonstrate that fluorination from one side turns the planar few-ZnOLs back to the wurtzitelike corrugated structure, which enhances the stability of the 2D ZnO films. The fluorinated few-ZnOLs are ferromagnets with magnetic moments as high as 0.84, 0.87, 0.89, and 0.72 B per unit cell for the number of layers of N = 1, 2, 3, and 4, respectively. Most interestingly, the fluorination can also turn few-ZnOLs from semiconductor into half metallicity with a half-metal gap up to 0.56 eV. These excellent electronic and magnetic properties may open 2D ZnO based materials great opportunity in future spintronics.

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“…The ease with which graphene can be functionalized with hydrogen [3][4][5], oxygen [6][7][8], and metal atoms [9][10][11] has further added a new dimension into its potential for novel applications. Atomic layer deposition (ALD) is an efficient surface controlled thin film growth technique that is often used to deposit metal atoms on graphene [12].…”

Section: Introductionmentioning

confidence: 99%

Tailoring Li adsorption on graphene

et al. 2014

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The technological potential of functionalized graphene has recently stimulated considerable interest in the study of the adsorption of metal atoms on graphene. However, a complete understanding of the optimal adsorption pattern of metal atoms on a graphene substrate has not been easy because of atomic relaxations at the interface and the interaction between metal atoms. We present a partial particle swarm optimization technique that allows us to efficiently search for the equilibrium geometries of metal atoms adsorbed on a substrate as a function of adatom concentration. Using Li deposition on graphene as an example we show that, contrary to previous works, Li atoms prefer to cluster, forming four-atom islands, irrespective of their concentration. We further show that an external electric field applied vertically to the graphene surface or doping with boron can prevent this clustering, leading to the homogeneous growth of Li.

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Ferromagnetism in Semihydrogenated Graphene Sheet

Cited by 822 publications

References 26 publications

Optical conductivity of hydrogenated graphene from first principles

Optical conductivity of hydrogenated graphene from first principles

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Tailoring Li adsorption on graphene

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