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HL: Fachverband Halbleiterphysik

HL 30: Heterostructures, interfaces, and surfaces

HL 30.2: Talk

Wednesday, March 14, 2018, 15:15–15:30, EW 202

First Principle Calculations of Interlayer Electronic Excitations in MoS2-WS2-MoSe2 van der Waals Trilayer Semiconductor — •Anders Christian Riis-Jensen and Kristian Sommer Thygesen — Technical university of Denmark, Department of Physics

van der Waals bonded heterostructures based on transition metal dichalcogenides or other 2D materials, represent an ideal playground for studying light-matter interactions at the nano-scale, and for benchmarking first principles excited state calculations against well defined experiments. Here we combine many-body perturbation theory with classical electrostatic models to calculate the electronic structure of the trilayer MoS2-WS2-MoSe2. The band alignment and interlayer excitons obtained using different self-energy approximations (with and without vertex corrections) and pseudopotentials (norm conserving and ultrasoft) are compared and discussed in relation to recent experimental results.