Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 20: Poster Monday: Electronic Structure

O 20.3: Poster

Montag, 1. April 2019, 17:45–20:00, Poster F

Analysis of defect states in MoSe₂ and unfolding of defect band structure — •Stefan Rost, Christoph Friedrich, Irene Aguilera, Beata Kardynal, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

We identify possible dopants in MoSe₂ that could facilitate single photon emission reflecting the symmetry of the host lattice. In particular, we investigate dopants in the chalcogen layer, because these are easiest to implant and introduce only little strain on the crystal structure. Suitable dopands are identified by density-functional-theory (DFT) studies of structural relaxation, projected density-of-states, band structure, and electron energy loss spectra, all calculated with the Jülich FLAPW code family. Calculations for the doped systems are performed using a super-cell that contains 3×3 monolayer MoSe₂ unit cells. Due to the breaking of translational symmetry, it is difficult to interpret the band structure of defect systems, in particular, for low doping concentrations. Therefore, we implemented a method for unfolding the bands in the Fleur code (www.flapw.de). The resulting band structure resembles the one of the pristine material, but it contains additional information about the defect states and their interaction with the MoSe₂ bands. It is shown that doping with group-5 and group-7 elements is promising. To understand the many-body effects on the defect level, GW corrections are calculated.
We acknowledge the support through “Integration of Molecular Components in Functional Macroscopic System” initiative of VW Stiftung.