Multi-scale modellingof photoexcitation dynamics in medium-large systems
Livia Noemi Glanzmann, ESR4,University of the Basque Country (UPV/EHU)
4th November 2014, Brusselsww
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oca
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Background
2007-2012 Chemistry Study at the University of BaselInvestigation of Zn(II)bipyridine and Zn(II)terpyridine Complexes for Dye-Sensitized Solar Cells; Experimental and (TD)-DFT Studies
Jan-June 2013 Internship at BASFDevelopment of Colorantsfor Electronic Applications
Since June 2013 PhD at the
University of the Basque Country
Research project: Objectives & Methodology
Main objectives of the project:Multi-scale modelling of photoexcitation dynamics in medium-large systems
● Familiarize with first-principle simulation techniques to address excited state properties of nano structures.
● Code development as part of the free-scientific software development within the group.● Application to medium- large systems to understand electron dynamics in SWNT-P.
Methodology:Real space density functional theory (DFT) code GPAW
● Total energy calculations● Absorption spectra from linear response TDDFT● Plotting of electron densities (HOMO/LUMO, Exciton)● Charge Transfer and Distribution by Bader Analysis
Collaborations:
J. J. Montensen, L. B. Hansen, und K. W. Jacobsen, Phys. Rev. B 71, 035109 (2005)
Partners Polymer/SWNTs Interface New solubilizers for SWNTs
Partner 7 (ISTL) - Synthesis of polymer set
Partner 2 (UWUERZ) Polarized absorption spectroscopy Testing polymers/spectroscopy
Partner 4 (UPV/EHU) Linear response TDDFT on PFO-BPy Polymer/SWNT interaction energies
y
PFO
z
Research Project:Modelling of PFO-BPy Polymer & Polymer/SWNT Interface
Glanzmann, L. N.; Mowbray, D. J.; Rubio, A., PFO-BPy Solubilizers for SWNTs: Modelling of Polymers from Oligomers, Physica Status Solidi (b) – Basic Solid State Physics (accepted), (2014)
PFO-BPy
Py-PFO-Py
BPy-PFO-BPy
PFO-BPy2
PFO-BPy can be modelled from Py-PFO-Py unit!Polymer units align parallel to tube axis!
polymerisation axis
BPyR
1 = C
8H
17
PFO
Py
1.63 eV
[monomer*+tube]
[monomer*]+[tube]
[monomer]+[tube]
1.60-1.77 eV
0º PhPFOPh0º PyPFOPy30º PhPFOPh & PyPFOPy
PhPFOPhPyPFOPyPhPCzPhPyPCzPy
y
Research Project: Solubilizers for SWNTs
PFO: X = CPCz: X = N
BPh: Y = CBPy: Y = N
Interface Efixed
Erelaxed
tube6,4-bph -0.50 -0.38
tube6,4-bpy -0.50 -0.46
tube6,6-bph -0.48 -0.37
tube6,6-bpy -0.49 -0.45
tube10,0-bph -0.48 -0.37
tube-10,0-bpy -0.49 -0.48
y
Research Project: Conclusions & Outlook
● PFO-BPy Polymer can be modelled from Py-PFO-Py unit!
● Polymer units align parallel to tube axis!
● Finding rotamer with minimum energy
● Are there differences polymer/SWNT interaction using carbazoles and biphenyl instead of polyfluorenyl and bipyridine?
● Are polymers selective?
● Is there a preferred orientation? Preference for high chiral angles?
● Switch to NEGF methods to model the exciton transfer from a photoactive polymer to a SWNT matrix
Local Training
Training in first-principles simulation techniques to address excited state properties of nano structuresDaily mentoring by supervisor and groups members
School and LecturesTDDFT School BenasqueGroup seminars
Seminar talksTitle: Theoretical Investigations of Polymer-Carbon Nanotube Active SystemsTitle: Modelling of Polymer-SWNT Systems: Selectivity Studies on Solubilizers for Carbon Nanotubes
Location Duration Work Original Plan
Rationale for change
Partner 2 (UWUERZ) 1 week Polarized adsorption spectroscopy on PFO-BPY/(6,5)-SWNT conjugates, studies
on polymer alignment.
no Modelling of PFO-Bpy polymer
Partner 7 (ISTL) 1 week Studies of polymers acting as solubilizers for SWNTs, polymer/SWNT
interface and interaction.
no Polymer/tubeinteraction
and interface
Partner 5 (IIT) planned3 months
Interpretation of pump probe spectra of SWNT/PCBM/P3HT conjugates.
yes -
Partner 1 (IMDEA) planned3 months
Not discussed so far. yes -
Onyx Solar Energy SL planned4 weeks
Industrial training. yes -
Secondments
Dissemination / outreach activities
Paper writing (3)● Glanzmann, L. N.; Mowbray, D. J.; Rubio, A., PFO-BPy Solubilizers for SWNTs: Modelling of Polymers
from Oligomers, Physica Status Solidi (b) – Basic Solid State Physics (in press), (2014)
International conferences (5)● International Winterschool on Electronic Properties of Novel Materials 2014, Krichberg (Tirol)● Symposium of Theoretical Chemistry 2014, Vienna● TDDFT School Benasque 2014, Benasque Specialised Workshops (2)● International Workshop in Nano Carbon Optics 2013, Immenstadt
Workshops/schools from ETSF (European Theoretical Spectroscopy Facility) not attended so far
Poster Presentations
Title: Tuning Absorbance of PFO-BPy-SWNT Hybrid Systems
Title: Polymer-SWNT Hybrid Systems for Organic Solar Cells
Impact on future career
Communication Skills
Teamwork
Contacts
PhD
Know-how- quantum mechanics- electronic properties of materials- working principles of devices- measurements techniques
Specialist in Material Sciencesin the field of
development of new materials for photoelectronic applications
