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


  Leeor Kronik [1]  ,  Noa Marom [1]  ,  Jonathtan Garel [1]  ,  Ernesto Joselevich [1]  ,  Alexandre Tkatchenko [2]  ,  Jonathan Bernstein [3]  ,  Oded Hod [3]  
[1] Department of Materials and Interfaces, Weizmann Institute of Science
[2] Fritz-Haber-Institut, Berlin, Germany
[3] School of Chemistry, Tel Aviv University

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 band gap modulations of ~0.6 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-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.

 * N. Marom et al., Phys. Rev. Lett. 105, 046801 (2010).