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

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. Finally, 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.
Authors:
 [1] ;  [1] ;  [1] ;  [1]
  1. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Grant/Contract Number:
SC0014520
Type:
Accepted Manuscript
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 10; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Research Org:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1364421

Hao, Shiqiang, Dravid, Vinayak P., Kanatzidis, Mercouri G., and Wolverton, Christopher. Research update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S. United States: N. p., Web. doi:10.1063/1.4964491.
Hao, Shiqiang, Dravid, Vinayak P., Kanatzidis, Mercouri G., & Wolverton, Christopher. Research update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S. United States. doi:10.1063/1.4964491.
Hao, Shiqiang, Dravid, Vinayak P., Kanatzidis, Mercouri G., and Wolverton, Christopher. 2016. "Research update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S". United States. doi:10.1063/1.4964491. https://www.osti.gov/servlets/purl/1364421.
@article{osti_1364421,
title = {Research update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S},
author = {Hao, Shiqiang and Dravid, Vinayak P. and Kanatzidis, Mercouri G. and Wolverton, Christopher},
abstractNote = {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. Finally, 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.},
doi = {10.1063/1.4964491},
journal = {APL Materials},
number = 10,
volume = 4,
place = {United States},
year = {2016},
month = {10}
}