Reference : Stacking and registry effects in layered materials: The case of hexagonal boron nitride
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25400
Stacking and registry effects in layered materials: The case of hexagonal boron nitride
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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 mailto [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

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