Dresden 2020 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: 2D Materials II: Electronic Structure, Excitations, etc. (joint session O/CPP/HL)
CPP 30.1: Talk
Monday, March 16, 2020, 15:00–15:15, WIL C107
Unfolding and analysis of a defect band structure using doped MoSe2 and MoS2 — •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 investigate substitutional doping of chromium and phosphorus in MoSe2 and MoS2 monolayers, as they are promising candidates for single photon emission. The systems are characterized by density-functional-theory (DFT) studies of structural relaxation, projected density-of-states, and band structure, all calculated with the Jülich FLAPW code family (www.flapw.de). Different sizes of super-cells are necessary to calculate the doped system depending on the strength of interaction between the dopants. The super-cells contain between 3×3 and 5×5 monolayer unit cells. Compared to the pristine material, the band structure of the defect system is backfolded in K-space, which complicates a straightforward interpretation, in particular for low doping concentrations. We have implemented a method for unfolding the bands obtained from the super-cell calculation. The resulting band structure resembles the one of the pristine material, but it contains additional information about the defect system, which, in this sense, can be regarded as a perturbed host system. – The authors gratefully acknowledge the computing time granted through JARA-HPC on the supercomputer JURECA at Forschungszentrum Jülich, (project cjpgi10) as well as the support through Integration of Molecular Components in Functional Macroscopic System initiative of VW Stiftung.