SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 85: Electronic Structure of Surfaces II

O 85.9: Talk

Thursday, March 30, 2023, 17:00–17:15, REC C 213

Revisiting the Strongly Correlated Si-terminated 3C-SiC(100)-p(2×1) Surface with Density- and Wave Function-Based Methods — •Niklas Thoben and Thorsten Klüner — Carl von Ossietzky Universität, Oldenburg, Germany

Silicon carbide is an environmentally friendly, abundant and chemically stable wide band gap semiconductor. From the numerous known polytypes, cubic silicon carbide (3C-SiC) shows the lowest band gap with 2.36 eV, which straddles the water redox potentials and thus making this material a possible candidate for photoelectrochemical water splitting [1]. 3C-SiC is generally obtained as thin films on Si(100) substrates [2], resulting in the 3C-SiC(100) surface being the most common surface. In the Si-terminated case, this surface can exhibit a p(2×1) reconstruction with symmetric Si-dimers [3]. In literature, this system has almost exclusively been described by periodic closed shell density functional theory (DFT) even though the symmetric dimers should be strongly correlated and thus show open shell and multi-configurational character to a certain extent.
Consequentially, in this contribution we apply spin-polarized periodic hybrid DFT and multi-configurational wave function-based methods on the 3C-SiC(100)-p(2×1) surface.

[1] J. Jian, J. Sun, Sol. RRL 2020, 4, 2000111.
[2] V. Jokubavicius et al., Cryst. Growth Des. 2014, 14, 6514.
[3] J. Pollmann, J. Krüger, J. Phys.: Condens. Matter 2004, 16, 1659.