Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride

Details Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride

2010-02-08

arxiv.org/abs/1002.1728v1

Phys. Rev. Lett. 105, 046801 (2010)

Physics

Condensed Matter

Materials Science

4 Pages, 3 Figures

Scientific paper

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which bandgap modulations of ~0.6 eV are obtained. We propose a simple geometrical model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes.

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