The interlayer sliding energy landscape of hexagonal boron nitride ($h\mathrm{\text{−}}\mathrm{BN}$) 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 band gap modulations of $\sim 0.6\mathrm{eV}$ are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated $h\mathrm{\text{−}}\mathrm{BN}$ 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.

• Received 8 February 2010

DOI:https://doi.org/10.1103/PhysRevLett.105.046801