ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material

C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda, R. Chmielowski, G. Dennler, G. Madsen.

Physical Chemistry Chemical Physics, 16, 19894-19899, (2014)

Accelerating the discovery of new materials is crucial for realizing the vision of need-driven materials development. In the present study we employ an integrated computational and experimental approach to search for new thermoelectric materials. High-throughput first principles calculations of thermoelectric transport coefficients are used to screen sulfide compounds conforming to the boundary conditions of abundant and innocuous components. A further computational screening step of substitutional defects is introduced, whereby SnS doped with monovalent cations is identified as having favorable transport properties. By silver doping of SnS under S-rich conditions an electric conductivity more than an order of magnitude higher than reported previously is realized. The obtained thermoelectric power-factor at room temperature is comparable to the state of the art for thermoelectric materials based on earth abundant, non-toxic elements. The high-throughput screening of extrinsic defects solves a long standing bottleneck in search of new thermoelectric materials. We show how the intrinsic carrier concentration in the low-temperature phase of SnSe is two orders of magnitude higher than in SnS. We furthermore find that the carrier concentration in SnSe can still be further optimized by silver doping.

DOI: 10.1039/c4cp02871f
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