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HL: Fachverband Halbleiterphysik

HL 21: 2D Materials II: Electronic Structure, Excitations, etc. (joint session O/CPP/HL)

HL 21.1: Vortrag

Montag, 16. März 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.