| Stacking and registry effects in layered materials: The case of hexagonal boron nitride |
| - |
| Marom, N. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel] |
| Bernstein, J. [School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel] |
| Garel, J. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel] |
| Tkatchenko, Alexandre [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany] |
| Joselevich, E. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel] |
| Kronik, L. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel] |
| Hod, O. [School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel] |
| 2010 |
| Physical Review Letters |
| 105 |
| 4 |
| Yes (verified by ORBilu) |
| International |
| 00319007 |
| [en] Bandgap modulation ; Boron nitride nanotubes ; Complex-layered structures ; Energy landscape ; Hexagonal boron nitride ; Hexagonal boron nitride (h-BN) ; Interlayer sliding ; Layered material ; Phenomenological models ; Simple geometric models ; Stacking modes ; Van der waals ; Boron ; Carbon nanotubes ; Density functional theory ; Nitrides ; Van der Waals forces ; Boron nitride |
| [en] 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. © 2010 The American Physical Society. |
| http://hdl.handle.net/10993/25400 |
| 10.1103/PhysRevLett.105.046801 |