High thermoelectric performance in graphene nanoribbons by graphene/BN interface engineering

Tran, Van-Truong; Saint-Martin, Jérôme; Dollfus, Philippe

doi:10.1088/0957-4484/26/49/495202

Cited by 45 publications

(36 citation statements)

References 53 publications

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“…To study transport properties, we used the non-equilibrium Green's function (NEGF) approach within the ballistic approximation [29][30][31]. The electrical conductance and the Seebeck coefficient were calculated as [32,33]…”

Section: Methodologiesmentioning

confidence: 99%

Enhancement of the Seebeck effect in bilayer armchair graphene nanoribbons by tuning the electric fields

Nguyen

et al. 2018

Superlattices and Microstructures

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The Seebeck coefficient in single and bilayer graphene sheets has been observed to be modest due to the gapless characteristic of these structures. In this work, we demonstrate that this coefficient is significantly high in quasi-1D structures of bilayer armchair graphene nanoribbons (BL-AGNRs) thanks to the open gaps induced by the quantum confinement effect. We show that the Seebeck coefficient of BL-AGNRs is also classified into three groups 3p, 3p + 1, 3p + 2 as the energy gap. And for the semiconducting BL-AGNR of width of 12 dimer lines, the Seebeck coefficient is found as high as 707 µV/K and it increases up to 857 µV/K under the impact of the vertical electric field. While in the semimetallic structure of width of 14 dimer lines, the Seebeck coefficient remarkably enhances 14 times from 40 µV/K to 555 µV/K. Moreover, it unveils an appealing result as the Seebeck coefficient always increases with the increase of the applied potential. Such BL-AGNRs appear to be very promising for the applications of the next generation of both electronic and thermoelectric devices applying electric gates. Modeling and Methodologies 2.1 Modeling

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Section: Methodologiesmentioning

confidence: 99%

Enhancement of the Seebeck effect in bilayer armchair graphene nanoribbons by tuning the electric fields

Nguyen

et al. 2018

Superlattices and Microstructures

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“…They showed that ZT of an armchair ribbon with 15 dimer lines along the width is enhanced compared to that of 2D graphene, though not exceeding 0.1. In a previous study, we pointed out that the maximum value ZT = 0.35 can be obtained for the narrowest armchair ribbon with a width of three dimer lines 15 .…”

Section: Introductionmentioning

confidence: 93%

“…For instance, mixed structures made of armchair and zigzag sections have been shown to exhibit ZT max ~1 thanks to the mismatch of phonon modes and the resonant tunneling of electrons between the different sections 16, 17 . In refs 15 and 18, graphene or BN stubs (flakes) were attached onto a graphene ribbon to generate interface phonon scattering. In the case of BN flakes attached to a GNR, ZT = 0.81 was reported for a ribbon of width M = 5 with even ZT = 1.48 in the presence of vacancies 15 .…”

Section: Introductionmentioning

confidence: 99%

“…In refs 15 and 18, graphene or BN stubs (flakes) were attached onto a graphene ribbon to generate interface phonon scattering. In the case of BN flakes attached to a GNR, ZT = 0.81 was reported for a ribbon of width M = 5 with even ZT = 1.48 in the presence of vacancies 15 . Vacancy or edge roughness disorder was also proved to be relevant to reduce the thermal conductance and achieve high thermoelectric performance 19, 20 .…”

Section: Introductionmentioning

confidence: 99%

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Optimizing the thermoelectric performance of graphene nano-ribbons without degrading the electronic properties

Tran

Saint-Martin

Dollfus

et al. 2017

Sci Rep

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The enhancement of thermoelectric figure of merit ZT requires to either increase the power factor or reduce the phonon conductance, or even both. In graphene, the high phonon thermal conductivity is the main factor limiting the thermoelectric conversion. The common strategy to enhance ZT is therefore to introduce phonon scatterers to suppress the phonon conductance while retaining high electrical conductance and Seebeck coefficient. Although thermoelectric performance is eventually enhanced, all studies based on this strategy show a significant reduction of the electrical conductance. In this study we demonstrate that appropriate sources of disorder, including isotopes and vacancies at lowest electron density positions, can be used as phonon scatterers to reduce the phonon conductance in graphene ribbons without degrading the electrical conductance, particularly in the low-energy region which is the most important range for device operation. By means of atomistic calculations we show that the natural electronic properties of graphene ribbons can be fully preserved while their thermoelectric efficiency is strongly enhanced. For ribbons of width M = 5 dimer lines, room-temperature ZT is enhanced from less than 0.26 to more than 2.5. This study is likely to set the milestones of a new generation of nano-devices with dual electronic/thermoelectric functionalities.

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“…[32][33][34][35][36][37][38][39] Development of a conducting network by GS helps in improving thermal and electrical conductivity of many matrices; and it has the capability to serve as a thermal interface material in high power microelectronic devices. 40 The major graphene structures used in nanocomposites fabrication are planar nanosheets either undoped or doped, 41 nanoribbons, [42][43][44][45] nanopores, 46 nanobuds 47 and nanoplatelets. 48 These shapes and morphologies play an important role in determining the strength and damage resistance of these nanoscale carbon reinforcements in polymers.…”

Section: Introductionmentioning

confidence: 99%

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

101

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Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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High thermoelectric performance in graphene nanoribbons by graphene/BN interface engineering

Cited by 45 publications

References 53 publications

Enhancement of the Seebeck effect in bilayer armchair graphene nanoribbons by tuning the electric fields

Enhancement of the Seebeck effect in bilayer armchair graphene nanoribbons by tuning the electric fields

Optimizing the thermoelectric performance of graphene nano-ribbons without degrading the electronic properties

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

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