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Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material

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

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

DOI: 10.1039/c4cp02871f

Download: BibTEX

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.

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{"type":"article", "name":"c.bera20147", "author":"C. Bera and S. Jacob and I. Opahle and N. Gunda and R. Chmielowski and G. Dennler and G. Madsen", "title":"Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material", "journal":"Physical Chemistry Chemical Physics", "volume":"16", "OPTnumber":"37", "OPTmonth":"7", "year":"2014", "OPTpages":"19894-19899", "OPTnote":"", "OPTkey":"", "DOI":"10.1039/c4cp02871f"}
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