A comparison of electronic transport properties of graphene with hexagonal boron nitride substrate and graphane, a first principle study

Pashangpour, Mansoureh; Bagheri, Zargham; Ghaffari, Vahid

doi:10.1140/epjb/e2013-30958-9

Cited by 12 publications

(9 citation statements)

References 18 publications

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“…The carrier mobility of a field-effect transistor is limited by scattering from phonons, which are considered the dominant energy carriers for interfacial thermal transport. , Therefore, it is necessary to establish a fundamental understanding of the inherent connection between electronic properties and phonon transport at the interface of monolayer MoS 2 and its metal substrates in order to improve heat dissipation and device performance. Furthermore, the interfacial lattice-stacking configurations significantly influence electronic properties − and phonon transmission for graphene-based devices. Our understanding of the effects of lattice stacking on the interface of monolayer MoS 2 /metals is far from being completed.…”

Section: Introductionmentioning

confidence: 99%

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

Yan

Chen

Yoon

et al. 2016

ACS Appl. Mater. Interfaces

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We investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green's function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS and metal substrates play a significant role in determining the overall phonon-phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS on Sc substrate can significantly weaken the Mo-S bond strength and change the phonon properties of MoS, which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS/Sc, weakening of the Mo-S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS/Sc. Strong chemical coupling between MoS and the Sc substrate leads to a significantly (∼19 times) higher TBC than that of the weakly bound MoS/Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS/metal interfaces. The results provide insights for the future design of MoS-based electronics and a way of enhancing heat dissipation at the interfaces of MoS-based nanoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

Yan

Chen

Yoon

et al. 2016

ACS Appl. Mater. Interfaces

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“…1,2 In Figure 1, [24]graphane and its unit cell (supplemented with six hydrogen atoms to form cyclohexane C 6 H 12 ) as well as [24]graphene (i.e., coronene) and its unit cell (supplemented with six hydrogen atoms to form benzene C 6 H 6 ) are depicted as illustrative examples. We constructed dimers of [6]-, [10]-, [13]-, [16]-, [24]-, [27]-, [33]-, [37]-, [46]-, [54]-, [57]-, [61]-, and [73]graphanes and for comparison also parallel displaced dimers of [6]-, [10]-, [14]-, [16]-, [24]-, [32]-, and [42]graphenes.…”

Section: ■ Introductionmentioning

confidence: 99%

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions

Wang

Wagner

et al. 2015

J. Chem. Theory Comput.

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We investigated the nature of the cohesive energy between graphane sheets via multiple CH···HC interactions, using density functional theory (DFT) including dispersion correction (Grimme's D3 approach) computations of [n]graphane σ dimers (n = 6-73). For comparison, we also evaluated the binding between graphene sheets that display prototypical π/π interactions. The results were analyzed using the block-localized wave function (BLW) method, which is a variant of ab initio valence bond (VB) theory. BLW interprets the intermolecular interactions in terms of frozen interaction energy (ΔE(F)) composed of electrostatic and Pauli repulsion interactions, polarization (ΔE(pol)), charge-transfer interaction (ΔE(CT)), and dispersion effects (ΔE(disp)). The BLW analysis reveals that the cohesive energy between graphane sheets is dominated by two stabilizing effects, namely intermolecular London dispersion and two-way charge transfer energy due to the σ(CH) → σ*(HC) interactions. The shift of the electron density around the nonpolar covalent C-H bonds involved in the intermolecular interaction decreases the C-H bond lengths uniformly by 0.001 Å. The ΔE(CT) term, which accounts for ∼15% of the total binding energy, results in the accumulation of electron density in the interface area between two layers. This accumulated electron density thus acts as an electronic "glue" for the graphane layers and constitutes an important driving force in the self-association and stability of graphane under ambient conditions. Similarly, the "double faced adhesive tape" style of charge transfer interactions was also observed among graphene sheets in which it accounts for ∼18% of the total binding energy. The binding energy between graphane sheets is additive and can be expressed as a sum of CH···HC interactions, or as a function of the number of C-H bonds.

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“…Current through B-N sheet can be determined by probability of electron passing through it. This probability is called as transmission probability, denoted as T (E) and can be evaluated using the Landauer formula [22][23][24] …”

Section: Computational Detailmentioning

confidence: 99%

Electronic and transport properties of BN sheet on adsorption of amine (NH<inf>2</inf>) group

Bhat

Brajpuriya

Mishra

et al. 2014

2014 9th International Conference on Industrial and Information Systems (ICIIS)

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In this paper, interactions of amine group (NH 2 ) with pristine Boron Nitride sheet (BN sheet) has been investigated using a density functional theory based ab-initio approach. Stability and electronic properties have been analysed at distinct positions of NH 2 on 2-D Boron Nitrite sheet. It has been observed that on placing the NH 2 group at the centre of the hexagon of the BN sheet, it becomes metallic. However, for other positions significant decrease in the band gap is observed which means that BN sheet is highly sensitive to amine group. Further, non equilibrium greens function (NEFG) has been utilized to validate the sensing of NH 2 by BN sheet on best suitable site in terms of current-voltage relationship.

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A comparison of electronic transport properties of graphene with hexagonal boron nitride substrate and graphane, a first principle study

Cited by 12 publications

References 18 publications

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions

Electronic and transport properties of BN sheet on adsorption of amine (NH<inf>2</inf>) group

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A comparison of electronic transport properties of graphene with hexagonal boron nitride substrate and graphane, a first principle study

Cited by 12 publications

References 18 publications

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions

Electronic and transport properties of BN sheet on adsorption of amine (NH<inf>2</inf>) group

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The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates