Simulation of hydrogenated graphene field-effect transistors through a multiscale approach

Fiori, Gianluca; Lebègue, Sébastien; Betti, A.; Michetti, Paolo; Klintenberg, Mattias; Eriksson, Olle; Iannaccone, Giuseppe

doi:10.1103/physrevb.82.153404

Cited by 52 publications

(53 citation statements)

References 33 publications

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“…It has been used successfully to describe graphene and its derivatives, 96 achieving accuracies that rival higher level methods while enabling the simulation of systems comprising hundreds of atoms. For instance, ballistic transport in transistors based on the functionalized graphene 97 were reported on the basis of the energy bands calculation by high--level methods for graphane and graphone, subsequently fitted with a three-nearest neighbour sp 3 tight--binding Hamiltonian. More recently, the TB approximation was used to study the electronic structures and optical properties of micrometer-scale partially and fully fluorinated graphene systems comprising 2400 × 2400 carbon atoms at GW accuracy.…”

Section: Semiempirical Methodsmentioning

confidence: 99%

Modelling of graphene functionalization

Pykal

Jurečka

Karlický

et al. 2016

Phys. Chem. Chem. Phys.

205

121

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Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.

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Section: Semiempirical Methodsmentioning

confidence: 99%

Modelling of graphene functionalization

Pykal

Jurečka

Karlický

et al. 2016

Phys. Chem. Chem. Phys.

205

121

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“…As a result, a pristine GE sheet can be divided into several subdomains or sub-strips with different thermal, 20 electrical, and magnetic properties. 19,21 This means that the insulating/antiferromagnetic and conducting/ferromagnetic properties can be integrated into a single GE sheet without the physical cutting and joining process. Thus, GE sheets can be tuned via different hydrogenation styles and hydrogen coverages to design or develop a wide range of nanoelectronic devices.…”

mentioning

confidence: 99%

Morphology and in-plane thermal conductivity of hybrid graphene sheets

Liu

Reddy

Jiang

et al. 2012

Applied Physics Letters

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This paper investigates the morphology and in-plane thermal conductivity of hybrid graphene sheets (HGSs), which consist of un-hydrogenated and single-side or double-side hydrogenated strips, via molecular dynamics simulation. The study shows that the hydrogenation styles and hydrogen coverage significantly affect the morphology and thermal conductivity of HGSs. The thermal conductivity of HGSs decreases dramatically, compared to that of pure graphene sheets, and the magnitude falls in the range of 30%-75%. Such differences are explained by conducting the phonon spectra analysis. V C 2012 American Institute of Physics. [http://dx.

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“…Going beyond Kohn-Sham DFT with a GW calculation, the electronic structure of hydrogenated graphene exhibits larger band gaps [53][54][55], leading to a shift in energy of the characteristic optical conductivity peaks of the spectra presented in this work. Although quantitatively different, the linear response spectra derived from a GW calculation should remain qualitatively unchanged.…”

Section: Introductionmentioning

confidence: 99%

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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Simulation of hydrogenated graphene field-effect transistors through a multiscale approach

Cited by 52 publications

References 33 publications

Modelling of graphene functionalization

Modelling of graphene functionalization

Morphology and in-plane thermal conductivity of hybrid graphene sheets

Optical conductivity of hydrogenated graphene from first principles

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