Graphene on metals: A van der Waals density functional study

By M. Vanin, J. Mortensen, A. Kelkkanen, J. M. García‐Lastra, Kristian Sommer Thygesen, Karsten Wedel Jacobsen. 2009

411 citations recorded by the source corpus.

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 \AA. At these distances the graphene bandstructure as calculated with DFT and the many-body G$_0$W$_0$ method is basically unaffected by the substrate, in particular there is no opening of a band gap at the $K$-point.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/fcb0e391b51cc9dd8fa26769e56d14e70f9916f8

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

First-Principles Thermodynamics of Graphene Growth on Cu Surfaces (2011, background): “ is expanded to accommodate that of Cu (Figure 6). The calculated adsorption energy is 0.01 eV/C for both (111) and (100) surfaces. It is well known that GGA underestimates van der Waals interactions.(28) However, even with the underestimated adsorption energy, carbon chemical potential of graphene ”
Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition. (2010, background): “) and theoretical (van der Waals-density functional calculation”
Chemical vapor deposition growth of large-scale hexagonal boron nitride with controllable orientation (2015, background): “This has been attributed to the greater chemical affinity of N-containing intermediates for the Cu surface than carbon intermediates [36, 37].”
Computational Study of Metal Contacts to Monolayer Transition-Metal Dichalcogenide Semiconductors (2014, methodology): “Though accurate descriptions of covalent and ionic chemical bonds can be achieved with the settings as discussed above, they may fail to reproduce nonlocal dispersive forces, in particular, van der Waals forces, which are important in weakly bonded systems such as interfaces of two materials bonded ”
Graphene Schottky diodes: an experimental review of the rectifying graphene/semiconductor heterojunction (2015, background): “(~ 2 28 151 m mJ  ) is slightly higher than that of graphene/Au interface [133]-[134].”
Current understanding of the growth of carbon nanotubes in catalytic chemical vapour deposition (2013, background): “Recent developments try and include non-local corrections to the DFT approximations [130-132].”