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314th MSL Lecture (Dr. Gilles Dennler)

Date/Time 2016/03/15 10:30-11:30
Place Meeting Room, R3 Building 1F 
OrganizerMaterials and Structures Laboratory
ContactProf. Fumiyasu Oba (Ext. 5511)

Subject & Detail

314th MSL Lecture

Speaker: Dr. Gilles Dennler
    (Energy and Environment Department, IMRA Europe S.A.S., France)

 Accelerated discovery of new thermoelectric materials by high throughput ab-initio computations and experimental validation

R. Chmielowski1, S. Jacob1, S. Bhattacharya2, D. Péré1, G. K. H. Madsen2, and G. Dennler1,
1IMRA Europe S.A.S., 220 rue Albert Caquot BP 213, 06904 Sophia Antipolis Cedex, France
2Department of Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, Germany.

  Large deployment and penetration of waste heat recovery devices for low to medium temperature applications require the identification and development of new non-toxic, low cost and earth abundant thermoelectric (TE) materials. To ensure their competitiveness, these materials have to show TE performances at least comparable to the ones of the current reference systems, namely Sb or Se doped Bi2Te3. Accelerating the discovery of such new materials appears crucial for fulfilling the demand of the current energy market pull.

  In the present study, we employ an integrated computational and experimental approach to search for new thermoelectric materials conforming to the boundary conditions of abundance and non-dangerousness. First principles calculations of thermoelectric transport coefficients and substitutional defect thermochemistry are used to screen metal sulfides with a high throughput. The case of a few different promising materials will be discussed in details, with a special focus upon a new ternary metal sulfide, entirely based upon low cost and non-toxic elements. We will show that by carrying out a systematic optimization of the experimental parameters upon the guidance of DFT calculations, we could achieve a power factor as high as 2.7 mW.m-1.K-2 at 540K. This is, to the best of our knowledge, the largest value ever reported on polycrystalline metal sulfides, competing directly with state-of-the-art Bi2Te3.






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