Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections
Year: 2014
Type: article
Abstract: Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the graphene/SiO2 interface. It is found that the interaction strength is strongly influenced by changes of the SiO2 surface structures due to surface reactions with water. The adhesion energy is reduced when the reconstructed SiO2 surface is hydroxylated, and further reduced when covered by a monolayer of adsorbed water molecules. Thus, the effect of humidity may help explain the wide variation of adhesion energies measured in recent experiments between graphene and SiO2. Moreover, it is noted that vdW forces are required to accurately model the graphene/SiO2 interface with DFT and that the adhesion energy is underestimated by empirical force fields commonly used in atomistic simulations.
Authors: Wei Gao, Penghao Xiao, Graeme Henkelman, Kenneth M Liechti, Rui Huang
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2159070839