A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet

Y. Y. Zhang; Q. X. Pei; X. Q. He; Y. W. Mai

doi:10.1016/j.cplett.2015.01.034

A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet

Y. Y. Zhang, Q. X. Pei, X. Q. He, Y. W. Mai

Research output: Journal article publication › Journal article › Academic research › peer-review

36 Citations (Scopus)

Abstract

We investigate the thermal conductivity of chemically functionalized bilayer graphene sheet by using molecular dynamics simulations, focusing on the effects of different functional groups and tensile strain. Our simulation results show that chemical functionalization leads to the reduction in the thermal conductivity of bilayer graphene sheet and the reduction is proportional to the coverage of functional groups. Unlike the pristine graphene sheet, the tensile strain can enhance the thermal conductivity of functionalized bilayer graphene sheet. The underlying mechanisms for the thermal conductivity change are elaborated via the vibrational density of states of the graphene sheets.

Original language	English
Pages (from-to)	104-108
Number of pages	5
Journal	Chemical Physics Letters
Volume	622
DOIs	https://doi.org/10.1016/j.cplett.2015.01.034
Publication status	Published - 16 Feb 2015
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

More information

10.1016/j.cplett.2015.01.034

Cite this

@article{0f679dab73dd40af803608dc6ad23da3,

title = "A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet",

abstract = "We investigate the thermal conductivity of chemically functionalized bilayer graphene sheet by using molecular dynamics simulations, focusing on the effects of different functional groups and tensile strain. Our simulation results show that chemical functionalization leads to the reduction in the thermal conductivity of bilayer graphene sheet and the reduction is proportional to the coverage of functional groups. Unlike the pristine graphene sheet, the tensile strain can enhance the thermal conductivity of functionalized bilayer graphene sheet. The underlying mechanisms for the thermal conductivity change are elaborated via the vibrational density of states of the graphene sheets.",

author = "Zhang, {Y. Y.} and Pei, {Q. X.} and He, {X. Q.} and Mai, {Y. W.}",

year = "2015",

month = feb,

day = "16",

doi = "10.1016/j.cplett.2015.01.034",

language = "English",

volume = "622",

pages = "104--108",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet

AU - Zhang, Y. Y.

AU - Pei, Q. X.

AU - He, X. Q.

AU - Mai, Y. W.

PY - 2015/2/16

Y1 - 2015/2/16

N2 - We investigate the thermal conductivity of chemically functionalized bilayer graphene sheet by using molecular dynamics simulations, focusing on the effects of different functional groups and tensile strain. Our simulation results show that chemical functionalization leads to the reduction in the thermal conductivity of bilayer graphene sheet and the reduction is proportional to the coverage of functional groups. Unlike the pristine graphene sheet, the tensile strain can enhance the thermal conductivity of functionalized bilayer graphene sheet. The underlying mechanisms for the thermal conductivity change are elaborated via the vibrational density of states of the graphene sheets.

AB - We investigate the thermal conductivity of chemically functionalized bilayer graphene sheet by using molecular dynamics simulations, focusing on the effects of different functional groups and tensile strain. Our simulation results show that chemical functionalization leads to the reduction in the thermal conductivity of bilayer graphene sheet and the reduction is proportional to the coverage of functional groups. Unlike the pristine graphene sheet, the tensile strain can enhance the thermal conductivity of functionalized bilayer graphene sheet. The underlying mechanisms for the thermal conductivity change are elaborated via the vibrational density of states of the graphene sheets.

UR - http://www.scopus.com/inward/record.url?scp=84921725598&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2015.01.034

DO - 10.1016/j.cplett.2015.01.034

M3 - Journal article

AN - SCOPUS:84921725598

SN - 0009-2614

VL - 622

SP - 104

EP - 108

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet

Abstract

ASJC Scopus subject areas

More information

Other files and links

Fingerprint

Cite this