Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 135, Issue 19, Pages 7364-7370Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja403134b
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Funding
- DOE-EERE/NSF [CBET-1048728]
- Revolutionary Materials for Solid State Energy Conversion, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-SC0001054]
- NSF-NSEC
- NSF-MRSEC
- Keck Foundation
- State of Illinois
- Northwestern University
- Office of Naval Research DURIP
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1048728] Funding Source: National Science Foundation
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Previous efforts to enhance thermoelectric performance have primarily focused on reduction in lattice thermal conductivity caused by broad-based phonon scattering across multiple length scales. Herein, we demonstrate a design strategy which provides for simultaneous improvement of electrical and thermal properties of p-type PbSe and leads to ZT similar to 1.6 at 923 K, the highest ever reported for a tellurium-free chalcogenide. Our strategy goes beyond the recent ideas of reducing thermal conductivity by adding two key new theory-guided concepts in engineering, both electronic structure and band alignment across nanostructure-matrix interface. Utilizing density functional theory for calculations of valence band energy levels of nanoscale precipitates of CdS, CdSe, ZnS, and ZnSe, we infer favorable valence band alignments between PbSe and compositionally alloyed nanostructures of CdS1-xSex/ZnS1-xSex. Then by alloying Cd on the cation sublattice of PbSe, we tailor the electronic structure of its two valence bands (light hole L and heavy hole Sigma) to move closer in energy, thereby enabling the enhancement of the Seebeck coefficients and the power factor.
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