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The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search

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Kloppenburg,  Jan
Theory, Fritz Haber Institute, Max Planck Society;
Department of Mechanical Engineering and Material Science, Duke University;

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Nemec,  Lydia
Theory, Fritz Haber Institute, Max Planck Society;
Chair for Theoretical Chemistry, Technische Universität München;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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1910.09608.pdf
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Citation

Kloppenburg, J., Nemec, L., Lange, B., Scheffler, M., & Blum, V. (in preparation). The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search.


Cite as: https://hdl.handle.net/21.11116/0000-0004-EEAF-C
Abstract
Silicon carbide (SiC) is an excellent substrate for growth and manipulation
of large scale, high quality epitaxial graphene. On the carbon face (the
($\bar{1}\bar{1}\bar{1}$) or $(000\bar{1}$) face, depending on the polytype),
the onset of graphene growth is intertwined with the formation of several
competing surface phases, among them a (3$\times$3) precursor phase suspected
to hinder the onset of controlled, near-equilibrium growth of graphene. Despite
more than two decades of research, the precise atomic structure of this phase
is still unclear. We present a new model of the
(3$\times$3)-SiC-($\bar{1}\bar{1}\bar{1}$) reconstruction, derived from an {\it
ab initio} random structure search based on density functional theory including
van der Waals effects. The structure consists of a simple pattern of five Si
adatoms in bridging and on-top positions on an underlying, C-terminated
substrate layer, leaving one C atom per (3$\times$3) unit cell formally
unsaturated. Simulated scanning tunneling microscopy (STM) images are in
excellent agreement with previously reported experimental STM images.