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arXiv · 1601.00095

Single-layer MoS$_2$ on Au(111): band gap renormalization and substrate interaction

Albert Bruix·Jill A. Miwa·Nadine Hauptmann·Daniel Wegner·Søren Ulstrup·Signe S. Grønborg·Charlotte E. Sanders·Maciej Dendzik·Antonija Grubišić Čabo·Marco Bianchi·Jeppe V. Lauritsen·Alexander A. Khajetoorians·Bjørk Hammer·Philip Hofmann
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Abstract

The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy, scanning tunnelling spectroscopy, and first principles calculations. While the band dispersion of the supported single-layer is close to a free-standing layer in the vicinity of the valence band maximum at $\bar{K}$ and the calculated electronic band gap on Au(111) is similar to that calculated for the free-standing layer, significant modifications to the band structure are observed at other points of the two-dimensional Brillouin zone: At $\bar{\Gamma}$, the valence band maximum has a significantly higher binding energy than in the free MoS$_2$ layer and the expected spin-degeneracy of the uppermost valence band at the $\bar{M}$ point cannot be observed. These band structure changes are reproduced by the calculations and can be explained by the detailed interaction of the out-of-plane MoS$_2$ orbitals with the substrate.

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Albert Bruix, Jill A. Miwa, Nadine Hauptmann, Daniel Wegner, Søren Ulstrup, Signe S. Grønborg, Charlotte E. Sanders, Maciej Dendzik, Antonija Grubišić Čabo, Marco Bianchi, Jeppe V. Lauritsen, Alexander A. Khajetoorians, Bjørk Hammer, Philip Hofmann. 2016-01-01. Single-layer MoS$_2$ on Au(111): band gap renormalization and substrate interaction. https://doi.org/10.1103/physrevb.93.165422

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