Institute of Solid State Physics

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Ab-initio simulation of angle-resolved photoemission spectra for 2D materials showing strong spin-orbit coupling
Christoph Dösinger
11:15 - 12:15 Wednesday 04 November 2020 PH01150

Video: https://bigmail.tugraz.at/outgoing/christoph_doesinger_125140_9480/2309_de.html

Angle-resolved photoemission spectroscopy (ARPES) is the most direct experimental technique to investigate the electronic band-structure of surfaces and layered materials. ARPES maps are routinely compared to results from ab-initio band-structure calculations. However, simulations of photoemission cross-sections including transition matrix element effects which provide additional insights are rare. Especially simulations that include spin-orbit coupling in the band-structure calculation.
In this work, ARPES simulations are performed for the single layer transition-metal dichalcogenides (TMD) WS2 and WSe2, and a single layer of Silver-Tellur (AgTe) on a Silver (111) surface. The spectra are simulated in the plane wave final state approach based on ab-initio band-structure calculations. This approach works well for layers of organic molecules on metal surfaces. Simulations that include spin-orbit coupling are compared to simulations that do not include it and experimental data available from literature. In this way, it is assessed to what extent the plane wave final state approach can also be applied to materials that show strong spin-orbit coupling.