Article (Scientific journals)
Stacking and registry effects in layered materials: The case of hexagonal boron nitride
Marom, N.; Bernstein, J.; Garel, J. et al.
2010In Physical Review Letters, 105 (4)
Peer reviewed
 

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Keywords :
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
Abstract :
[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.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-77954828104
Author, co-author :
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
External co-authors :
yes
Title :
Stacking and registry effects in layered materials: The case of hexagonal boron nitride
Publication date :
2010
Journal title :
Physical Review Letters
ISSN :
0031-9007
Volume :
105
Issue :
4
Peer reviewed :
Peer reviewed
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