Regensburg 2016 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 70: Graphene: Electronic Properties
(Joint session of DS, DY, HL, MA, O and TT organized by O)
TT 70.3: Vortrag
Donnerstag, 10. März 2016, 11:00–11:15, S053
A new candidate for silicon carbide (3x3) surface reconstruction — •Jan Kloppenburg1,3, Lydia Nemec2,3, Björn Lange4, Matthias Scheffler3, and Volker Blum4 — 1Université catholique de Louvain — 2Technische Universität München — 3FHI Berlin — 4Duke University
Silicon carbide (SiC) is a primary substrate for high quality epitaxial graphene growth. Graphene growth on SiC(000-1) surface is significantly different from the well controlled monolayer graphene growth on the silicon face. On the carbon face, a (3x3) surface as a precursor phase precedes graphene growth changing the thermodynamics compared to the Si-face[1]. Despite more than a decade of research the precise atomic structure of the (3x3) surface reconstruction of SiC(000-1) is still not clear. Here, we employ an ab initio random structure search (AIRSS) based on van-der-Waals corrected PBE density functional theory (DFT) to identify the reconstruction in the C-rich range. Our search reveals a new lowest energy surface reconstruction model for the C-rich SiC(000-1) face that was not previously reported[2] and that would explain the very different graphitization behaviour compared to the Si-face. Simulated STM images are in excellent agreement with previously reported experimental findings[3,4].
[1] Nemec et al, Phys. Rev. Lett. 111, 065502, 2013
[2] Nemec et al, Phys. Rev. B 91, 161408, 2015
[3] Hiebel et al, Phys. Rev. B 80, 235429, 2009
[4] Hiebel et al, Phys. Rev. B 45, 154003, 2011