Dresden 2014 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 111: Graphene: Bi- and multi-layers (with MA/O/TT)

HL 111.1: Vortrag

Freitag, 4. April 2014, 09:30–09:45, POT 081

Atomistic simulations of dislocations in bilayer graphene — •Konstantin Weber1, Christian Dolle2, Florian Niekiel2, Benjamin Butz2, Erdmann Spieker2, and Bernd Meyer11Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — 2Center for Nanoanalysis and Electron Microscopy, FAU Erlangen-Nürnberg

The atomic structure and the properties of basal-plane dislocations in bilayer graphene, the thinnest imaginable crystal that can host such 1D defects, has been investigated by atomistic simulations based on the registry-dependent potential of Kolmogorov and Crespi [1] and the classical AIREBO potential.
Our calculations show that the dislocations lead to a pronounced buckling of the graphene bilayers in order to release strain energy, leading to a complete delocalization of the residual compressive/tensile strain in the two graphene sheets [2]. Furthermore, the absence of a stacking-fault energy, a unique peculiarity of bilayer graphene, gives rise to a splitting of the dislocations into equidistant partials with alternating Burgers vectors [2]. Thus, dislocations in bilayer graphene show a distinctly different behavior than corresponding dislocations in graphite or other 3D crystals.

[1] A. Kolmogorov, V. Crespi, Phys. Rev. B 71, 235415 (2005).
[2] B.Butz, C. Dolle, F. Niekiel, K. Weber, D. Waldmann, H.B. Weber,
  B. Meyer, E. Spieker, Nature, (2013) (accepted for publication).

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