Interlayer thermal conductance within a phosphorene and graphene bilayer

Yang Hong, Jingchao Zhang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10-8 K m2 W-1 at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5%, 70.4%, 34.8% and 84.5%, respectively.

Original languageEnglish (US)
Pages (from-to)19211-19218
Number of pages8
JournalNanoscale
Volume8
Issue number46
DOIs
StatePublished - Dec 14 2016

Fingerprint

Graphite
Graphene
Monolayers
Energy gap
Thermodynamic properties
Defects
Heat resistance
Temperature
Interfaces (computer)
Vacancies
Molecular dynamics
Hydrogen
Physics
Hot Temperature
Pumps
Semiconductor materials
Heating
Computer simulation

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Interlayer thermal conductance within a phosphorene and graphene bilayer. / Hong, Yang; Zhang, Jingchao; Zeng, Xiao Cheng.

In: Nanoscale, Vol. 8, No. 46, 14.12.2016, p. 19211-19218.

Research output: Contribution to journalArticle

Hong, Yang ; Zhang, Jingchao ; Zeng, Xiao Cheng. / Interlayer thermal conductance within a phosphorene and graphene bilayer. In: Nanoscale. 2016 ; Vol. 8, No. 46. pp. 19211-19218.
@article{2e27911268a743f88e2a4b91e3733511,
title = "Interlayer thermal conductance within a phosphorene and graphene bilayer",
abstract = "Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10-8 K m2 W-1 at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5{\%}, 70.4{\%}, 34.8{\%} and 84.5{\%}, respectively.",
author = "Yang Hong and Jingchao Zhang and Zeng, {Xiao Cheng}",
year = "2016",
month = "12",
day = "14",
doi = "10.1039/c6nr07977f",
language = "English (US)",
volume = "8",
pages = "19211--19218",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "46",

}

TY - JOUR

T1 - Interlayer thermal conductance within a phosphorene and graphene bilayer

AU - Hong, Yang

AU - Zhang, Jingchao

AU - Zeng, Xiao Cheng

PY - 2016/12/14

Y1 - 2016/12/14

N2 - Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10-8 K m2 W-1 at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5%, 70.4%, 34.8% and 84.5%, respectively.

AB - Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10-8 K m2 W-1 at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5%, 70.4%, 34.8% and 84.5%, respectively.

UR - http://www.scopus.com/inward/record.url?scp=84998772014&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84998772014&partnerID=8YFLogxK

U2 - 10.1039/c6nr07977f

DO - 10.1039/c6nr07977f

M3 - Article

C2 - 27841424

AN - SCOPUS:84998772014

VL - 8

SP - 19211

EP - 19218

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 46

ER -