Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 47: Poster Session - 2D Materials: Electronic Structure, Excitations, etc.

O 47.4: Poster

Tuesday, March 17, 2020, 18:15–20:00, P2/EG

Ab-initio simulation of angle-resolved photoemission spectra for transition metal dichalcogenides — •Christoph Dösinger and Peter Puschnig — Universität Graz, Universitätsplatz 5, A-8010 Graz

Angle-resolved photoemission spectroscopy (ARPES) is the most direct experimental technique to investigate the electronic structure of layered materials. ARPES band 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.

In this work, we perform ARPES simulations for single layers of transition-metal dichalcogenides (TMDs). Starting from density functional calculations including spin-orbit coupling, we have computed ARPES intensities within the plane wave final state approach which has proven to work surprisingly well for two-dimensional (mono)-layers of organic molecules adsorbed on metal surfaces. By comparing our simulated band maps and constant binding energy momentum maps with available experimental data for prototypical TMDs, WS2 and WSe2, we assess to what extent the simple plane wave approach can also be applied to this class of materials.