Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 18: Poster Monday: 2D Materials 1
O 18.23: Poster
Monday, September 5, 2022, 18:00–20:00, P4
Neutral and charged excitations in two-dimensional MoTe2 from first principles — •Franz Fischer1,2, Abderrezak Bester1, and Gabriel Bester1 — 1University of Hamburg, Institute of Physical Chemistry, 22761 Hamburg, Germany — 2Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany
Atomically thin layers of transition metal dichalcogenides attract remarkable interest due to their extraordinary electronic and optical properties. The lack of inversion symmetry in their crystal structure combined with strong spin-orbit interaction caused by heavy metal atoms gives rise to an extra valley degree of freedom as well as large spin splittings in the Brillouin zone.
We present an effective first-principle formalism that is extendable to study any order of neutral or charged excitation [1]. Our formalism relies on configuration interaction and the GW-approximation and reduces in the case of excitons to the standard form of the BSE. We will present results of the excited states in monolayer MoTe2 and their emergence from the particular single-particle configurations. In the future we want to extend our methodology to the temporal domain in order to study dynamics of excited states in 2D materials.
[1] Phys. Rev. B. 100 201403(R) (2019)