Vacancy-mediated effects for simultaneously enhancing the Cu/graphene/Al interfacial bonding strength and thermal conductance: a first-principles study

In the present work, the effects of vacancy in graphene on the bonding strength, electronic characteristics and thermal conductance of Cu/graphene/Al interface are deeply studied by first-principles calculation. It is found that the introduction of appropriate vacancies could simultaneously enhance...

Full description

Saved in:
Bibliographic Details
Published in:Journal of materials science 2021-03, Vol.56 (9), p.5697-5707
Main Authors: Liu, Pei, Xie, Jingpei, Hei, Ruiyao, Wang, Aiqin, Ma, Douqin, Mao, Zhiping
Format: Article
Language:English
Subjects:
Aluminum
Bonding strength
Characterization and Evaluation of Materials
Charge transfer
Chemistry and Materials Science
Classical Mechanics
Computation & Theory
Copper
Crystallography and Scattering Methods
First principles
Graphene
Graphite
Heat transfer
Heat treating
Interfacial bonding
Materials Science
Polymer Sciences
Solid Mechanics
Thermal conductivity
Vacancies
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In the present work, the effects of vacancy in graphene on the bonding strength, electronic characteristics and thermal conductance of Cu/graphene/Al interface are deeply studied by first-principles calculation. It is found that the introduction of appropriate vacancies could simultaneously enhance the Cu/graphene/Al interfacial bonding strength and thermal conductance. The Cu(111)/perfect graphene/Al(111) interfacial bonding strength is very low because of the limited interface charge transfer. However, when the vacancy is introduced in the graphene, the Cu(111)/graphene/Al(111) interfacial bonding strength could enhance several times, the enhancement effect increases with the vacancy concentration, and the increasement of vacancy area has a better effect for the enhancement of Cu(111)/graphene/Al(111) interfacial bonding strength at the same vacancy concentration. The reason why the vacancy in graphene could significantly improve the interfacial bonding strength is that the Cu- p and Al- p state of interfacial Cu and Al atom are more delocalized and could effectively hybridize with the p states of C atom near the vacancy in graphene. In addition, the introduction of vacancy could effectively increase the phonon density of states matching degree between the interfacial Cu, Al atoms and C atoms in graphene, and thus could effectively enhance the thermal conductance across the Cu(111)/graphene/Al(111) interface. Graphical abstract
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-020-05624-0