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ESR Project 9

Computational simulation and modelling of novel organic thermoelectric materials

Najmeh Zahabi (ESR 9)

Home Institution:
Linköping University, Sweden

1st Secondment:
Hot Disk AB, Sweden

2nd Secondment:
Consejo Superior de Investigaciones Científicas, Instituto de Ciencia de Materiales de Barcelona, Spain (ICMAB-CSIC)

Igor Zozoulenko, Xavier Crispin (Linköping)

Riccardo Rurali (ICMAB-CSIC)

Map ESR Project 9


  • Theoretical characterization of electronic and thermoelectric properties of organic polymeric materials by atomistic and ab initio simulations and multi-scale transport calculations
  • Guiding experiments to develop realistic strategy to enhance the conductivity and Seebeck coefficient in polymeric thermoelectric materials and providing input to phenomenological approaches (Monte Carlo and Drift-Diffusion)

Expected results

  • Calculation of the DOS of realistic organic polymeric thermoelectric taking into account effects of disorder, presence of counter ions, screening etc.
  • Dynamics of quasiparticles (polarons, bipolarons) in polymer chains and dynamics of interchain electron transfer.
  • Calculations of electronic part of thermal conductivity
  • Multi-scale models for electron transport without adjustable phenomenological parameters.

Skills acquired

  • Ab initio calculation of electronic structure and DOS of complex polymer materials
  • First-principle Molecular Dynamics methods
  • Tight-binding DFT