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First-Principles Studies of Thermoelectric Inorganic Materials, by Prof Régis Gautier

Image: Prof Régis Gautier
Prof Régis Gautier

Date: 15 December 2017   Time: 12:00 - 13:00

Seminar: 'First-Principles Studies of Thermoelectric Inorganic Materials' by Prof Régis Gautier, Institut des Sciences Chimiques de Rennes UMR 6226, Ecole Nationale Supérieure de Chimie de Rennes.

Recent concerns associated to energy use and storage are calling for more efforts in research for alternative energy sources. In this context, the interest for thermoelectric materials, in which thermal and electrical currents are prone to transfer processes, is constantly raising. Indeed, the discovery of efficient bulk thermoelectrics may lead to promising industrial applications, especially for designing heat-to-electricity devices (e.g. design of better solar panels) and in the automotive industry (e.g. for recycling waste heat
into electricity). A great part of thermoelectricity research aims to discover high-ZT compounds.

This search is usually guided by chemical and physical intuition in a basically
empirical process such as the phonon glass-electron crystal concept (PGEC), devised by
Slack in 1995, basically describes the physical properties of good thermoelectrics: glass-like thermal properties (low thermal conductivity) and metallic crystal-like electrical properties (low electrical resistivity). However, the search for better thermoelectric materials involves the measurement of these transport coefficients in a large number of samples. The modelling of these transport coefficients helps this search.

With the aim to find efficient thermoelectric materials, the electronic structure of
several inorganic materials have been studied using density functional theory for a better
understanding of their structural and physical properties [1-4]. In some cases, band
structure were used to compute electronic transport properties within a semi-classical
approach [5]. Since lattice thermal conductivity plays a part in the thermoelectric properties, vibrational properties were computed when possible [6].

[1] B. Boucher, R. Al Rahal Al Orabi, B. Fontaine, Y. Grin, R. Gautier, J.-F. Halet Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration Inorg. Chem. 56 (2017) 4229
[2] A. Ullah Khan, R. Al Rahal Al Orabi, A. Pakdel, J.-B. Vaney, B. Fontaine, R. Gautier, J.-F. Halet, S. Mitani, T. Mori Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties Chem. Mater. 29 (2017) 2988.
[3] R. Al Rahal Al Orabi, J. Hwang, C.-C. Lin, R. Gautier, B. Fontaine, W. Kim, J.-S. Rhyee, D. Wee, M. Fornari Ultralow Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in SnTe:Ga Materials Chem. Mater. 29 (2017) 612
[4] R. Al Rahal Al Orabi, B. Boucher, B. Fontaine, P. Gall, C. Candolfi, B. Lenoir, P. Gougeon, J.-F. Halet, R. Gautier Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides J. Mater. Chem. C 5 (2017) 12097.
[5] G. K. H. Madsen, D. J. Singh, Comput. Phys. Commun. 67 (2006) 175
[6] R. Al Rahal Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J.-F. Halet, M. Fornari Prediction of high thermoelectric potential in layered nitrides: electronic structure, phonons, and anharmonic effects J. Mater. Chem. A 3 (2015) 9945.

Location:  Bancroft, Room 3.26, Mile End Campus
Contact:  Prof Michael J Reece
Telephone:  +44 (0)20 7882 8872