Dresden 2020 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 90: Poster Session - Semiconductor Substrates: Metallic Nanowires, Overlayers, etc.
O 90.2: Poster
Mittwoch, 18. März 2020, 18:15–20:00, P2/1OG
DFT and ab-inito thermodynamics investigation of GdSi2-nanowires on Si(001) — •Niklas Jöckel1,2, Kris Holtgrewe1,2, and Simone Sanna1,2 — 1Justus Liebig Universität, Giessen, Germany — 2Center for Materials Research, Giessen, Germany
In a recent study, detailed STM images of GdSi2-nanowires have been produced[1]. They show a structural connection between the quasi 1D wires and the two-dimensional silicide coverage. On this basis structural models were proposed which we further investigated by ab-initio calculations.
Employing density functional theory, we simulated STM images for different models of two-dimensional silicide layers and compared their stability by minimization of the Landau potential. The two most stable 2D structures that reproduced the experimental STM images were taken as the basis for quasi 1D nanowire models confined to 8 surface lattice constants.
A nanowire structure was found that accurately reproduces the experimental findings. The nanowire is found to be metastable since the system prefers a complete silicide coverage.
[1] Song et al, Sci. Rep. 9, 1364 (2019)