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Thursday 24 Jan 2019Transport simulations in nanostructured thermoelectric materials

Dr Neophytos Neophytou - University of Warwick

Harrison H170 12:30-13:30

A large volume of recent work on identifying thermoelectric materials revolves around nanostructures and complex bandstructure materials. These materials have provided a path to a remarkable continuous improvement of the ZT figure of merit from ~1 to ~2.6 over the last 10 years or so. In this talk, using modelling and simulation we investigate directions in achieving large thermoelectric figure of merit ZT in hierarchically nanostructured materials. To this end we explore both reduction of thermal conductivity and improvement of the power factor. We employ a series of models and computational techniques, from analytical models to fully quantum mechanical non-equilibrium Green’s function transport simulations, from Molecular Dynamics to large scale Monte Carlo simulations, from effective band models to DFT. We show that nanostructuring across different length scales, which can drastically reduce the thermal conductivity of thermoelectric materials, can also be designed to retain, or even improve the power factor. In the second part of the talk I will describe the efforts in achieving high thermoelectric performance by band convergence in complex bandstructure materials.

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