Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S

Shiqiang Hao; Vinayak P. Dravid; Mercouri G. Kanatzidis; Christopher Wolverton

doi:10.1063/1.4964491

Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S

Shiqiang Hao, Vinayak P. Dravid, Mercouri G. Kanatzidis, Christopher Wolverton^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

Direct conversion between thermal and electrical energy can be achieved by thermoelectric materials, which provide a viable route for power generation and solid state refrigeration. Here, we use a combination of energetic, electronic, and vibrational first-principles based results to predict the figure of merit performance in hole doped single crystals of SnS and (Pb,Sn)S. We find high ZT values for both materials, specifically for (Pb,Sn)S along the b-axis. Both SnS and (Pb,Sn)S have excellent power factors when doped, due to a combination of increased electrical conductivity (due to doping) and a significantly enhanced Seebeck coefficient obtained by a doping-induced multiband effect. Anharmonic phonon calculations combined with a Debye-Calloway model show that the lattice thermal conductivity of both compounds is low, due to intrinsic anharmonicity, and is lowered further by the random, solid solution nature of the cation sublattice of (Pb,Sn)S. (Pb,Sn)S exhibits a high ZT plateau ranging from 1.3 at 300 K to 1.9 at 800 K. The overall ZT of the hole doped (Pb,Sn)S crystals is predicted to outperform most of the current state-of-the-art thermoelectric sulfide materials.

Original language	English (US)
Article number	104505
Journal	APL Materials
Volume	4
Issue number	10
DOIs	https://doi.org/10.1063/1.4964491
State	Published - Oct 1 2016

Funding

This material is based upon the work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0014520. Access to computational resource facilities at Northwestern University and the National Energy Research Scientific Computing Center (NERSC) is gratefully acknowledged.

ASJC Scopus subject areas

General Materials Science
General Engineering

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abstract = "Direct conversion between thermal and electrical energy can be achieved by thermoelectric materials, which provide a viable route for power generation and solid state refrigeration. Here, we use a combination of energetic, electronic, and vibrational first-principles based results to predict the figure of merit performance in hole doped single crystals of SnS and (Pb,Sn)S. We find high ZT values for both materials, specifically for (Pb,Sn)S along the b-axis. Both SnS and (Pb,Sn)S have excellent power factors when doped, due to a combination of increased electrical conductivity (due to doping) and a significantly enhanced Seebeck coefficient obtained by a doping-induced multiband effect. Anharmonic phonon calculations combined with a Debye-Calloway model show that the lattice thermal conductivity of both compounds is low, due to intrinsic anharmonicity, and is lowered further by the random, solid solution nature of the cation sublattice of (Pb,Sn)S. (Pb,Sn)S exhibits a high ZT plateau ranging from 1.3 at 300 K to 1.9 at 800 K. The overall ZT of the hole doped (Pb,Sn)S crystals is predicted to outperform most of the current state-of-the-art thermoelectric sulfide materials.",

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Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S

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