Abstract
The interlayer sliding energy landscape of hexagonal boron nitride () 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 band gap modulations of are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated 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.
- Received 8 February 2010
DOI:https://doi.org/10.1103/PhysRevLett.105.046801
©2010 American Physical Society