Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet

Yang Hong, Jingchao Zhang, Xiao C Zeng

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Interfacial thermal conductance plays a vital role in defining the thermal properties of nanostructured materials in which heat transfer is predominantly phonon mediated. In this work, the thermal contact resistance (R) of a linear heterojunction within a hybrid graphene/hexagonal boron nitride (h-BN) sheet is characterized using non-equilibrium molecular dynamics (NEMD) simulations. The effects of system dimension, heat flux direction, temperature and tensile strain on the predicted R values are investigated. The spatiotemporal evolution of thermal energies from the graphene to the h-BN sheet reveals that the main energy carrier in graphene is the flexural phonon (ZA) mode, which also has the most energy transmissions across the interface. The calculated R decreases monotonically from 5.2 × 10-10 to 2.2 × 10-10 K m2 W-1 with system lengths ranging from 20 to 100 nm. For a 40 nm length hybrid system, the calculated R decreases by 42% from 4.1 × 10-10 to 2.4 × 10-10 K m2 W-1 when the system temperature increases from 200 K to 600 K. The study of the strain effect shows that the thermal contact resistance R between h-BN and graphene sheets increases with the tensile strain. Detailed phonon density of states (PDOS) is computed to understand the thermal resistance results.

Original languageEnglish (US)
Pages (from-to)24164-24170
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number35
DOIs
StatePublished - Jan 1 2016

Fingerprint

Graphite
Contact resistance
boron nitrides
contact resistance
Heterojunctions
heterojunctions
graphene
Tensile strain
thermal resistance
Thermal energy
Hybrid systems
thermal energy
Nanostructured materials
Heat resistance
Molecular dynamics
Heat flux
heat flux
Thermodynamic properties
thermodynamic properties
heat transfer

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet. / Hong, Yang; Zhang, Jingchao; Zeng, Xiao C.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 35, 01.01.2016, p. 24164-24170.

Research output: Contribution to journalArticle

@article{c75d59d4dbbe478eba6420c92c45fd6e,
title = "Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet",
abstract = "Interfacial thermal conductance plays a vital role in defining the thermal properties of nanostructured materials in which heat transfer is predominantly phonon mediated. In this work, the thermal contact resistance (R) of a linear heterojunction within a hybrid graphene/hexagonal boron nitride (h-BN) sheet is characterized using non-equilibrium molecular dynamics (NEMD) simulations. The effects of system dimension, heat flux direction, temperature and tensile strain on the predicted R values are investigated. The spatiotemporal evolution of thermal energies from the graphene to the h-BN sheet reveals that the main energy carrier in graphene is the flexural phonon (ZA) mode, which also has the most energy transmissions across the interface. The calculated R decreases monotonically from 5.2 × 10-10 to 2.2 × 10-10 K m2 W-1 with system lengths ranging from 20 to 100 nm. For a 40 nm length hybrid system, the calculated R decreases by 42{\%} from 4.1 × 10-10 to 2.4 × 10-10 K m2 W-1 when the system temperature increases from 200 K to 600 K. The study of the strain effect shows that the thermal contact resistance R between h-BN and graphene sheets increases with the tensile strain. Detailed phonon density of states (PDOS) is computed to understand the thermal resistance results.",
author = "Yang Hong and Jingchao Zhang and Zeng, {Xiao C}",
year = "2016",
month = "1",
day = "1",
doi = "10.1039/c6cp03933b",
language = "English (US)",
volume = "18",
pages = "24164--24170",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "35",

}

TY - JOUR

T1 - Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet

AU - Hong, Yang

AU - Zhang, Jingchao

AU - Zeng, Xiao C

PY - 2016/1/1

Y1 - 2016/1/1

N2 - Interfacial thermal conductance plays a vital role in defining the thermal properties of nanostructured materials in which heat transfer is predominantly phonon mediated. In this work, the thermal contact resistance (R) of a linear heterojunction within a hybrid graphene/hexagonal boron nitride (h-BN) sheet is characterized using non-equilibrium molecular dynamics (NEMD) simulations. The effects of system dimension, heat flux direction, temperature and tensile strain on the predicted R values are investigated. The spatiotemporal evolution of thermal energies from the graphene to the h-BN sheet reveals that the main energy carrier in graphene is the flexural phonon (ZA) mode, which also has the most energy transmissions across the interface. The calculated R decreases monotonically from 5.2 × 10-10 to 2.2 × 10-10 K m2 W-1 with system lengths ranging from 20 to 100 nm. For a 40 nm length hybrid system, the calculated R decreases by 42% from 4.1 × 10-10 to 2.4 × 10-10 K m2 W-1 when the system temperature increases from 200 K to 600 K. The study of the strain effect shows that the thermal contact resistance R between h-BN and graphene sheets increases with the tensile strain. Detailed phonon density of states (PDOS) is computed to understand the thermal resistance results.

AB - Interfacial thermal conductance plays a vital role in defining the thermal properties of nanostructured materials in which heat transfer is predominantly phonon mediated. In this work, the thermal contact resistance (R) of a linear heterojunction within a hybrid graphene/hexagonal boron nitride (h-BN) sheet is characterized using non-equilibrium molecular dynamics (NEMD) simulations. The effects of system dimension, heat flux direction, temperature and tensile strain on the predicted R values are investigated. The spatiotemporal evolution of thermal energies from the graphene to the h-BN sheet reveals that the main energy carrier in graphene is the flexural phonon (ZA) mode, which also has the most energy transmissions across the interface. The calculated R decreases monotonically from 5.2 × 10-10 to 2.2 × 10-10 K m2 W-1 with system lengths ranging from 20 to 100 nm. For a 40 nm length hybrid system, the calculated R decreases by 42% from 4.1 × 10-10 to 2.4 × 10-10 K m2 W-1 when the system temperature increases from 200 K to 600 K. The study of the strain effect shows that the thermal contact resistance R between h-BN and graphene sheets increases with the tensile strain. Detailed phonon density of states (PDOS) is computed to understand the thermal resistance results.

UR - http://www.scopus.com/inward/record.url?scp=84984788037&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84984788037&partnerID=8YFLogxK

U2 - 10.1039/c6cp03933b

DO - 10.1039/c6cp03933b

M3 - Article

VL - 18

SP - 24164

EP - 24170

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 35

ER -