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Computing carrier lifetimes for thermo-electric transport

Department of Physics

About the Project

Thermoelectrics are materials which convert temperature gradients into electricity, or vice versa. These materials can harvest waste heat from industrial processes, turning it into electricity, or use electrical current to provide efficient cooling. These require a material with high electrical conductivity and low thermal conductivity. For metals these requirements are contradictory, since both current and heat are carried by electrons; however, in semiconductors the heat is carried by phonons, raising the possibility of tuning the electrical and thermal properties independently.

The electrical and thermal transport properties are affected strongly by the scattering of the carriers, which gives rise to a finite carrier lifetime. The goal of this research is to use cutting-edge first-principles calculations to compute the dominant scattering mechanisms, and use them to produce accurate models for thermoelectric transport.

This is a vibrant and productive research area with strong publication potential, and many opportunities for development of both the underlying theory and the software implementation. In particular, the research group at York develops the first-principles materials modelling program CASTEP (, which has recently been used alongside semi-empirical carrier lifetime and transport models to simulate thermoelectric properties, in excellent agreement with experimental data[1,2] for isotropic materials. This project will enable first-principles simulations of the carrier lifetimes, including the effects of anisotropy which are crucial to model the next generation of layered and nanostructured thermoelectric materials.

[1] “Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb”, Genadi Naydenov, Philip Hasnip, Vlado Lazarov and Matt Probert, J. Phys. Mater. 2, 035002 (2019)

[2] "Effective modelling of the Seebeck coefficient of Fe2VAl”, Genadi Naydenov, Philip Hasnip, Vlado Lazarov and Matt Probert, J. Phys: Cond. Matter (2019)

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