van der Waals bonding in layered compounds from advanced density-functional first-principles calculations.
By Torbjörn Björkman, A. Gulans, A. Krasheninnikov, Risto M. Nieminen. Physical Review Letters, 2012
744 citations recorded by the source corpus.
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we calculate the interlayer binding and exfoliation energies for a large number of layered compounds and show that, independent of the electronic structure of the material, the energies for most systems are around 20 meV/Å2. This universality explains the successful exfoliation of a wide class of layered materials to produce two-dimensional systems, and furthers our understanding the properties of layered compounds in general.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/52ce5f3280b35190448a1bd9875c02043179ad38
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In Materials Chemistry
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Citations in the corpus
- van der Waals forces in density functional theory: a review of the vdW-DF method (2014, methodology): “[167] T.”
- Growth of Epitaxial Graphene: Theory and Experiment (2014, methodology): “It is thought to be less accurate for treating short-range covalent interactions [177].”
- Computational Study of Metal Contacts to Monolayer Transition-Metal Dichalcogenide Semiconductors (2014, methodology): “Hence, the interfaces with 2D materials clearly require the development of new DFT methods designed to overcome this problem [28,29], by alterations to the functional or by the inclusion of additive terms, as shown for graphene [27].”