Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - SFB 951 - HIOS

Results of the Project Groups meeting during HIOS YRW 2012


Group 1

Karol Palczynski (A1), Yves Garmshausen( A3), Philipp Herrmann( A4), Mino Sparenberg( A5), Thomas Heinemann (A7)

A3 Yves Garmshausen: Synthesis of 6P derivatives (end-substituted 6P molecules) and characterization of polycrystalline powders (unit cell structures)

A4 Philipp Herrmann: DFT calculations of molecular partial charges for A1

A5 Mino Sparenberg: Growth and characterization of 6P derivatives on ZnO, further investigation of HBC

A7 Thomas Heinemann: refine/extend coarse-grained model of coronene, mesoscale MD simulations of coronene molecules

A1 Karol Palczynski: provide coronene MD simulation trajectories for coarse-graining to A7, simulate HBC and 6P derivatives self-assembly  -> compare with A5 und A3


Group 2

Simon Jäkel (A2), Chris Nacci ( A2), Björn Bieniek (B4)


The objective is to decide, which metal substrates shall be used in A2 and B4. The first step will be to evaluate the suitability of copper-zinc-alloys, while using pure copper as an approximation for the theoretical part. If this system is not suited, an alternative metal has to be chosen.

Björn Bieniek (B4) plans to do further calculations on the ZnO-Cu system, including multiple layers of ZnO and defects.


Group 3

Moritz Eyer (A5), Johannes Zettler (B8),  Sergio Fernandez-Garrido (B8), Raffael Schlesinger (A8)


In a first step it is planned to gain understanding of the photon emission of the samples fabricated by B8, of the processes in the QW structure, specifically at the interfaces and within the material.

In a second step the doping of the materials is considered: how do p- and n-type doping affect the properties of the materials?

As a third step the interaction with organic materials will be considered: How do interface states affect the band structure? What is the influence of charge-transfer prozesses?

A fourth step would be attempts to control the alignment of the energy levels.

The group wants to find more cooperation partners, for instance from the x-ray group.


Group 4

Anton Zykov (A9), Egon Steeg (A6), Nicola Kleppmann (A7), Gerold Kyas (B6), Iaroslav Zelinskyi (B6), Frank Polzer (Z2), Yan Qiao (A6)


  •  Growth of new molecules with different charge distributions (e.g. L4P   and derivates and/or 6P and derivates):  A3, A7, B9
  • Simulation of real-time molecular growth processes (C60):  A7, A9
  • Combined studies TXM/TEM on hybrid J-aggregates and Ag and CdS Nanowires concerning structure, chemistry and function:  A6, A9, B6, Z2
  • Calculation of Adsorption-Spectra of nanotubular J-Aggregates :  A6, B6
  • Growth of metallic nanowires in solution in new soft templates :  A6, Z2
  • Fabrication and Simulation of novel J-aggregate/noble metal system :  A6, B6



Group 5

Laura Foglia (B9), Jan-Christoph Deinert (B9), Mino Sparenberg (A5), Eike Verdenhalven (B4)


Mino Sparenberg (A5): providing  SP6-ZnO samples

Laura Foglia (B9):  experimental characterization of the ZnO samples by time-resolved non-linear optical spectroscopy

Jan-Christoph Deinert (B9): characterization by 2PPE

Eike Verdenhalven (B4): theoretical calculations


Group 6

Björn Kobin (A3), Francesco Bianchi (B3), Simon Halm (B3)


  • Synthezising of spiral L4P derivates, investigation of photochemical stability of film (B3) and solution (A3)
  • If derivates with sufficient photochemical stability is found, switch to them
  • Improvement of energy transfer
  • Self-assembled monolayer
  • If it works: exploration of the strong coupling regime


Group 7

Simon Schönfeld (B1), Yuan Zhang (B6), Andreas Ott (B2), Yan Lu (B2)


Primary goals:

  • Find optimal conditions for spaser particles: dye and geometry for spaser particles and optimal metal-molecule distance and orientation by combination of FEM simulations and a microscopic model including multipole excitations and metal-molecule interactions (B1+B6)


  • Simulation of spectral properties of extinction and emission including the spasing effect, calculation of emission quenching and enhancement (B6)


  • On demand, change of molecules, criteria: photostability, thermal stability, quantum efficiency, small stokes shift, high oscillator strength, suited for energy transfer (B2 + Z1)


  • Measurement of spaser particles using pulsed excitation at cryogenic temperatures (B1, B2)


Optional goals on achievement of reliable spaser synthesis:

  • Coupling of spaser particles to waveguide structures (B1)
  • Electrical excitation of single molecules / electrical pumping of the spaser structures(B1 / B2, collaboration with B7)