Computational simulation and modelling of novel organic thermoelectric materials
Fellow:
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)
Supervisors:
Igor Zozoulenko, Xavier Crispin (Linköping)
Co-Supervisor:
Riccardo Rurali (ICMAB-CSIC)
Objectives
- 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