Computational simulation and modelling of novel organic thermoelectric materials
Najmeh Zahabi (ESR 9)
Linköping University, Sweden
Hot Disk AB, Sweden
Consejo Superior de Investigaciones Científicas, Instituto de Ciencia de Materiales de Barcelona, Spain (ICMAB-CSIC)
Igor Zozoulenko, Xavier Crispin (Linköping)
Riccardo Rurali (ICMAB-CSIC)
- 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)
- 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.
- Ab initio calculation of electronic structure and DOS of complex polymer materials
- First-principle Molecular Dynamics methods
- Tight-binding DFT