Working Group 2 – Physical Processes and Modelling

WG2 Leader:

Johannes Gierschner (Spain)

WG2 Co-Leader:

Christoph Gadermaier (Slovenia)

To achieve a more in-depth understanding of the transfer of energy and charges in hybrid nano-systems, emission and absorption properties, hybridized states arising from coupling as well as local field effects, such phenomena will be studied experimentally in suitable systems and modeled theoretically (by DFT, MMP, FDTD, REM, FIT, etc.). Interactions will be investigated down to the single hybrid nano-object level. A special focus will be maintained on energy transfer in view of improved device properties for light management (LEDs, photovoltaics, spaser). Materials with promising energy transfer properties will be identified and optimized with respect to the main characteristic parameters.

 

Physical Processes and Modeling in (Hybrid) Nano-Systems by combining experimental, theoretical and structural techniques:

  • Structure and Morphology of (hybrid) Nanosystems
  • Signatures, Transport & Fates of Excitons, Polarons, Polaritons in (Multi-Chromophoric) Conjugated Organic, Biorganic, Hybrid and Inorganic Systems
  • Interaction of Nano-Probes with (Complex) Environments incl. (Molecular) Plasmonics & Optical Forces

Interdisciplinary research:

  • Materials (chemistry, materials science, biology, pharmacy, medicine…)
  • Structural Characterization (XRD, AFM, STM, SEM, TEM…)
  • Photophysical, electrical and magnetic characterization (steady state, time-res., phase-sens., lowT, NLO, polarized UV/Vis/NIR Abs, PL, Raman, STM spectroscopy…) in the bulk and at the nanoscale, and of single objects
  • Theoretical Modelling (structure & light-matter interaction) by (semi) classical and QC methods

Topics:

  1. Exciton, Charges, & Polaritons: Signatures, Transport (dynamics) & Fates (e.g. Trapping)
    1. Conjugated Organic Materials
      Materials (one/multi-component):  dyes, oligomers, polymers, carbon allotropes (fullerene, graphene, CNT)
      Systems: nano(co-)crystals, single (co-)crystals, liquid crystals thin films (spin-coated, VD, LB, electrodep., self assembled structures) on isolators, inorganic semiconductors, metals
    2. Hybrid Materials for Optoelectronics
      bulk heterojunctions; hybrid interfaces, nanostructures, CMOS with plasmonic antenna
    3. Inorganic Materials
      metals & semiconductors nanoparticles (incl. QDs) of different size & shapes
      nanoparticle assemblies, nanowires, 1D materials, layered 2D crystals
    4. Biorganic Materials:
      Light harvesting complexes, DNA and DNA-polymer/dye complexes, membranes
    5. Applications:
      Optoelectronics (solar cells, photodetectors, LEDs)
      Food/Pharmaceutical Sci. (structure, toxicity, NP/CNT-cell interactions, diagnostics, adsorption)
  2. Interaction of Nano-Probes with (complex) Environments incl. Molecular Plasmonics:
    1. Plasmonics
      1. Environmental (e.g. polarizability) effects on/of nanoobjects: size, anisotropy, inhomogeneity
      2. Far field / near-field optical properties of single/coupled metallic nanoparticles, nonlocal effects, coupling, Fano resonance, Rabi oscillations
      3. Molecular plasmonics: Interaction of metallic nanoparticles with passive/active molecules
        Quantum plasmonics: strong coupling withemitters, Rabi oscillations
      4. Optimization of surface-enhanced spectroscopy and (localized) plasmonic sensors
      5. Excitation/emission enhancement mechanisms in metal/surface enhanced spectroscopy
        surface roughness in metals: a limit or an advantage
      6. Mutual interaction between nanoobjects, surfaces, etc...
      7. Mechanical interaction with optical near-fields
      8. Nonlinear plasmonics: physical processes and tools for enhancement investigation
    2. Molecular Probes: Dye intercalation in DNA
  3. Theoretical Modelling
    1. Organic & Hybrid Systems
      1. Structures of Organic Compounds:
        a) Molecular structure: DFT, post-HF
        b) Supramolecular structure: MM/MD, QM/MM, DFT
        c) Hybrid interfaces: MM/MD, QM/MM, DFT
      2. Electrical & Optical properties
        a) Oligomers & Polymers: Semi-empirical, TD-DFT, Post-HF
        b) Molecular Assemblies (Exciton signatures: Absorption & Emission): Frenkel-Holstein, Semi-empirical, QM/MM
      3. Excited State Dynamics in Organic Compounds
        a) Oligomers & Polymers: multi-reference TD-DFT, Post-HF
        b) Molecular Assemblies (amorphous, poly-/crystalline): QM/Monte-Carlo
    2. Plasmonics: Modelling of Complex Plasmonic Structures & Interactions
      1. Generalized Mie-Lorentz theory and developments
      2. T-matrix approach
      3. Integral methods
      4. Finite Difference Time Domain (FDTD) simulations (numerical software, ...)
      5. Finite Element Methods (Comsol Software, ...)
      6. Discontinuous Galerkin method
      7. Information theory and statistical analysis
      8. Nonlinear optical response ofplasmonic structures and nano-objects
  4. Experimental Techniques:
    1. Structure, Topology, Morphology
      1. XRD, electron diffraction, neutron diffraction
      2. AFM, FFM, SEM, STM, (HR)TEM, aberration corrected
      3. NMR, EPR
    2. Electronic Structure
      1. UPS, XPS, ARPES, time resolved ARPES
    3. Non-Nano Spectroscopy
      1. Steady-State Absorption: UV/Vis/NIR, polarized, lowT
      2. Steady-state PL/PLE: UV/Vis/NIR, polarized, site-selective, lowT (1.4 K)
      3. Raman Spectroscopy
      4. Dynamic Light Scattering
      5. Time-resolved PL: TCSPC, Upconversion, streak camera, FLIM, STED
      6. Pump-probe Spectroscopy
      7. Elipsometry
    4. Nano-Spectroscopy: see Working Group 3

Collaboration Matrix

Topic

Institution

Details

Potential Collaborators

Exciton, Charges & Polaritons: Signatures, Transport & Fates

Monika Fleischer

structure of organic compounds

electric and optical properties, excited state dynamics of organic compounds

Margherita Zavelani (Politecnico di Milano)
TU Chemnitz

femtosecond dynamics

Monika Fleischer, Michele Celebrano

conversion of light into energy

TU Chemnitz

Monika Fleischer

Nanoscale Identification & Imaging of Trap States in Films of Conjugated Organic Polycrystals

PL Microscopy on Single Nanocrystals of Conjugated Organic Materials

J-aggregates on (structured) metal surfaces

Ulrich Fischer (University of Münster)

sample preparation, spectroscopy,microscopy, SNOM

Vesna Vodnik, Vesna Vasic

Synthesis of Au and AgNPs of various size. Study of thiacyanine dyes J-aggregation on NP surfaces

nanocrystals, single crystals, liquid crystals, thin films

Michele Celebrano (Politecnico di Milano)

Near field & confocal photoluminescence & nonlinear microscopy

bulk heterojunctions; hybrid interfaces, CMOS with plasmonic antenna

TU Chemnitz

Optical trapping and spectroscopy with metal nanoparticles

IPCF-CNR Messina

Trapping and manipulation of plasmonic particles and aggregates. SERS spectroscopy with optically trapped metal nanoclusters. Optically induced aggregation of metal nanorods for SERS sensing of biomolecules.

layered 2D crystals, metals & semiconductors nanoparticles (incl. QDs) of different size & shapes, nanoparticle assemblies, nanowires

Christoph Gadermaier (Jozef Stefan Institute, Ljubljana)

femtosecond dynamics of excitons and photogenerated charges, photoinduced phase transitions

Margherita Zavelani (Politecnico di Milano)

femtosecond dynamics

Michele Celebrano (Politecnico di Milano)

Near field & confocal photoluminescence & nonlinear microscopy

Lukas Eng (IAPP/TU Dresden)

TU Chemnitz

Light harvesting complexes, DNA and DNA-polymer/dye complexes, membranes

Aggregation of proteins related to neurodegenerate disease in brain tissue

Daniela Täuber (Lund University)

2D polarisation imaging employing homo-FRET of single color fluorophores, scale 0.25 to 500 µm.

Structure related energy and charge transfer in organic solar cell materials

Daniela Täuber (Lund University)

2D polarisation fluorescence imaging, scale 0.25 to 500 µm, Vis-near IR

Michele Celebrano

early diagnosis of cancer by IR-SNOM

toxicity of fish and mussles observed with AFM

organic material for solar cells conversion

TU Chemnitz

Monika Fleischer

toxicity

Vesna Vasic (University of Belgrade)

Toxicity studies of NPs on cell culture of harvested human lymphocytes; interaction of NPs with physiologically important enzymes

Interaction of CNTs and NPs with cells

Vesna Vasic (University of Belgrade)

Toxicity studies of NPs on cell culture of harvested human lymphocytes

Adsorption mechanisms

Vesna Vasic (University of Belgrade)

sorption of thiacyanine dyes on NPs surface

Hybrid nanocomposites (Au-PANI, Cu-PANI, Ag-PANI) and their application

Vesna Vodnik, Una Bogdanovic (University of Belgrade)

Optical, structural, morphological characterization; conductivity; electrocatalytic activity; antimicrobial activity

Interactions of metal nanoparticles with cells

Vesna Vodnik, Una Bogdanovic (University of Belgrade)

Antimicrobial cells: Escherichia coli, Staphylococcus aureus, Candida albicans

Interaction of Nano-Probes with (complex) Environments incl. Molecular Plasmonics

Monika Fleischer, (University of Tübingen)

Nanoantenna-molecule interaction, SNOM/TERS

Michele Celebrano (Politecnico di Milano)

Near field & confocal photoluminescence & nonlinear microscopy

TU Chemnitz

Environmental (e.g. polarizability) effects on/of nanoobjects (size, anisotropy, inhomogeneity)

Monika Fleischer (University of Tübingen)

Tailoring nano-objects by nanofabrication + their study

Michele Celebrano (Politecnico di Milano)

Polarized Near field & confocal photoluminescence & nonlinear microscopy

Spectroscopic characterization of CNTs for device performance

TU Chemnitz

Quantum dots and nanocrystals, optical and phonon properties

TU Chemnitz

Far field / near-field optical properties of
single/coupled metallic nanoparticles

Martti Kauranen (Tampere University)

Linear and nonlinear experiments on nanostructures

Martina Schmid
(Freie Universität Berlin)

far-field: UV-Vis measurements incl. angularly resolved; near-field: SNOM, photopolymeriziation

Monika Fleischer (University of Tübingen)

Nanofabrication of single / coupled metallic nanostructures

Michele Celebrano (Politecnico di Milano)

Near field & confocal microscopy

TU Chemnitz

Molecular plasmonics: interaction of metallic nanoparticles with passive/active molecules

IPCF-CNR, Messina

TU Chemnitz

Monika Fleischer (University of Tübingen)

SERS, individual antenna/emitter systems

Optimization of surface-enhanced
spectroscopies and (localized) plasmonic sensors

Monika Fleischer (University of Tübingen)

SERS, individual antenna/emitter systems

Michele Celebrano (Politecnico di Milano)

Near field & confocal photoluminescence & nonlinear microscopy

TU Chemnitz

Excitation/emission enhancement mechanisms
in metal/surface enhanced spectroscopy

Monika Fleischer (University of Tübingen)

SERS, individual antenna/emitter systems

Michele Celebrano

Mechanical interaction with optical near-fields

TU Chemnitz

Active Plasmonics

Michele Celebrano

Quantum plasmonics: strong coupling with emitters, Rabi oscillations

Nonlinear plasmonics: physical processes and tools for enhancement investigation

Martti Kauranen (Tampere University)

Nonlinear experiments on nanostructures

Michele Celebrano (Politecnico di Milano)

femtosecond dynamics and liner and nonlinear, near and far-field microscopy

Surface roughness in metals: a limit or an advantage

Martti Kauranen (Tampere University)

Relation between surface roughness and multipolar contributions to the nonlinearity

New materials for plasmonics: 1D, 2D,
Graphene, heavily-doped semiconductors

Giuseppe Della Valle (Politecnico di Milano)

femtosecond dynamics

TU Chemnitz

Hybrid systems: nanostructures and materials

Monika Fleischer (University of Tübingen)

Nanoantennas + QDs, nanoantennas + organic materials / molecules

TU Chemnitz

Modelling nonlinear optical response of plasmonic structures and nano-objects

Martti Kauranen (Tampere University)

Modelling of nonlinear properties of nanostructures

Michele Celebrano

Giuseppe Della Valle (Politecnico di Milano)

femtosecond dynamics

nonlocal effects

Martti Kauranen (Tampere University)

Multipolar origin of the nonlinear response

Coupling, Fano resonance, Rabi oscillations

Tips for TERS

IPCF-CNR, Messina

production of TERS-active tips by chemical and electrochemical etching

Red-shift effects in SERS

IPCF-CNR, Messina

Spectral dependence of the SERS enhancement. Numerical simulations by T-matrix

Experimental and Theoretical Methods

Experimental Method

Institution

Details

Interested Parties

Raman, SERS, TERS, Raman microscopy

Ulrich Fischer (University of Münster)

limited activity, method not available for external use

V. Vasic (Raman spectroscopy in solution)

Monika Fleischer, (University of Tübingen)

Raman 532 nm & 633 nm, SERS substrate and TERS tip development

TU Chemnitz

temperature dependent, in controlled atmosphere, in situ, different excitation lines (UV/Vis), SERS, TERS available

Pierre-Michel Adam (UTT, France)

micro-Raman at 633 nm and at 1064 nm

micro-Raman at 514nm, 325 nm

Raman and PL - Optical tweezers

IPCF-CNR, Messina

Vis to NIR trapping/excitation wavelengths

Multiwavelength Excitation Raman/SERS spectroscopy

IPCF-CNR, Messina

NUV (364nm) to NIR (1064nm), dispersive an FT- Raman setups. Diffraction-limited imaging

TERS spectroscopy

IPCF-CNR, Messina

Raman spectrometer coupled to AFM/STM/Shear-Force Microscope. Excitation @638 and 785nm.

absorption spectroscopy (UV/vis, IR, THz)

Monika Fleischer (University of Tübingen)

White-light dark-field scattering and extinction spectroscopy, 400-900 nm

P.-M. Adam, UTT, NIR/IR

Lukas Eng, IAPP/TUD: UV/Vis/IR

Patrick Andrae, Min Song (Freie Universität Berlin)

250 - 2500 nm with integrating sphere;
angularly resolve measurement

Michele Celebrano (Politecnico di Milano)

UV-Vis linear Spectrometer 350-1150nm, NIR spectrometer 800-1600 nm based on a InGaAs SPAD

Vesna Vodnik, Una Bogdanovic (University of Belgrade)

UV-Vis: Thermo Evolution 600, wavelenght range 300-800 nm; FTIR: Thermo Nickolet Corporation Model 380, Attenuated Total Reflexion, wavenumber range 4000-400 1/cm

Anne-Laure Baudrion (UTT, France)

extinction/scattering UV/VIS

NIR/IR spectroscopy

(nuclear, electronic) magnetic resonance

photoelectron spectroscopy

TU Chemnitz

UPS, IPS, XPS (also µ-XPS)

V. Vasic (XPS)

EELS

tunnelling spectroscopy

Lukas Eng, IAPP/TUD

(time-resolved) fluorescence

Vesna Vasic, Vesna Vodnik (University of Belgrade)

Fluorolog-3 model FL3–221 spectrofluorimeter (HORIBA Jobin-Yvon)

fluorescence microscopy (FLIM, STED, ...)

Daniela Täuber (Lunds University)

2-dimensional polarization resolved microscopy from UV to near IR, sensitive both for single molecule and for thin films

Michele Celebrano (Politecnico di Milano)

Rodolphe Jaffiol (UTT, France)

time-resolved optical pump-probe

Christoph Gadermaier (Jozef Stefan Institute, Ljubljana)

pump 400-800 nm
probe 500-1800 nm
250 kHz rep rate, <50 fs pulse duration, pulse energy up to
3 microJ @ 800 nm

Margherita Zavelani (Politecnico di Milano)

pulse wavelength 400 nm+ VIS-NIR (450-1100 nm), 10-100 fs  duration, energy up to 2mJ @ 800 nm, 1-2 kHz rep rate

other nonlinear optics (TPA, Z scan, photon echo, CARS)

Martti Kauranen (Tampere University)

Second-order nonlinear experiments (1-beam and 2-beam SHG) using picosecond (1064 nm, 70 ps, 1 kHz) and/or femtosecond (1060 nm, 200 fs, 82 MHz) lasers.  Nonlinear optical microscope (SHG, THG) equipped with a Chameleon Vision II and Compact OPO and cylindrical vector beams

Michele Celebrano (Politecnico di Milano)

tunable pump laser 680-1080 nm, 120 fs, 80 MHz Rep. Rate

Surface characterization

Martti Kauranen (Tampere University)

Characterization of nanostructured surfaces and thin films by second-harmonic generation (1- or 2-beam configuration) and using picosecond (1064 nm, 70 ps, 1 kHz) and/or femtosecond (1060 nm, 200 fs, 82 MHz) lasers.

Nonlinear microscopy

Martti Kauranen (Tampere University)

Nonlinear optical microscope (SHG, THG) equipped with a Chameleon Vision II and Compact OPO and cylindrical vector beams

dynamic light scattering

Vesna Vasic (University of Belgrade)

Zeta-sizerNano, ZS with a 633 nm He-Ne laser, equipped with a MPT-2 Autotitrator

ellipsometry

TU Chemnitz

including µ-ellipsometry

SNOM/NSOM

Ulrich Fischer (University of Münster)

limited activity, method not available for external use

Lukas Eng, IAPP/TUD

Patrick Andrae, Min Song (Freie Universität Berlin)

aperture SNOM, illumination and collcetion mode, transmission and reflection

Gintautas Tamulaitis (Vilnius University)

Excitation 405, 442 nm
Registration VIS
Resolution 100 nm
Scan range 100 x 100 µm

confocal microscopy

Michele Celebrano (Politecnico di Milano)

Home made confocal, up to 1.4 NA objectives

V. Vasic

Rodolphe Jaffiol (UTT, France)

Gintautas Tamulaitis (Vilnius University)

Excitation 405, 442 nm
Registration VIS, NIR
Scan range 100 x 100 x 20 µm

AFM, SEM, STM, TEM

Monika Fleischer (University of Tübingen)

Scanning electron microscopy (up to 30 keV) with EDX; acces to AFM

V. Vasic (TEM)

Michele Celebrano (Politecnico di Milano)

Alpha-SNOM Witec

Lukas Eng, IAPP/TUD

AFM

V. Vasic, V. Vodnik, U. Bogdanovic (University of Belgrade)

AFM: Quesant-Scope Universal Scanning, own software in tapping mode; scan rates range: 0,5-3 Hz; SEM: JEOL JSM-6610 LV instrument, magnification x 5-300.000, voltage: 0,3-30 kV

TU Chemnitz

temperature dependent; includes CSAFM, KPFM

Anne-Laure Baudrion (UTT, France)

diffraction (X ray, electron, neutron)

V. Vodnik, U. Bogdanovic (University of Belgrade)

XRD: Bruker D8 Advance diffractometer, monochromator: Ge-crystal, Cu Ka radiation

low-temperature PL

Lukas Eng, IAPP/TUD

MOKE

TU Chemnitz

Organic molecular beam deposition

TU Chemnitz

microscopy time-resolved optical pump-probe

M. Zavelani (Politecnico di Milano)

pulse wavelength 400 nm+ VIS-NIR (450-1100 nm), 10-100 fs  duration, energy up to 2mJ @ 800 nm, 1-2 kHz rep rate

Tip-enhanced resonance optical absorption

TU Chemnitz

with nanoscale resolution, thermal expansion

Theoretical Method

Institution

Details

Interested Parties

semi-empirical methods

DFT, TDDFT, post-HF

Vesna Vasic (University of Belgrade)

MM, MD

generalized Mie-Lorentz theory

T matrix approach

IPCF-CNR, Messina

integral methods

Martti Kauranen (Tampere University)

Demetrio Macias-Guzman (UTT, France)

FDTD simulations

Lukas Eng, IAPP/TUD

Michele Celebrano (Politecnico di Milano)

Martti Kauranen (Tampere University)

Alexandre Vial, UTT, France

Finite Element Methods (ComSol software)

Monika Fleischer (University of Tübingen)

COMSOL for plasmon resonance and near-field determination

Martti Kauranen (Tampere University)

Giuseppe Della Valle (Politecnico di Milano)

Patrick Andrae, Min Song (Freie Universität Berlin)

simulation of nanoparticles

Discontinuous Galerkin method

Lukas Eng, IAPP/TUD

information theory and statistical analysis

Finite element methods (ANSYS software)

TU Chemnitz