Stacking and registry effects in layered materials: The case of hexagonal boron nitride

Noa Marom*, Jonathan Bernstein, Jonathan Garel, Alexandre Tkatchenko, Ernesto Joselevich, Leeor Kronik, Oded Hod

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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 ∼0.6eV 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.

Original languageEnglish
Article number046801
JournalPhysical Review Letters
Volume105
Issue number4
DOIs
StatePublished - 19 Jul 2010

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