Computational strategies for design and discovery of nanostructured thermoelectrics

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

doi:10.1038/s41524-019-0197-9

Title: Computational strategies for design and discovery of nanostructured thermoelectrics

Journal Article · 14 May 2019 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-019-0197-9 · OSTI ID:1618186

Hao, Shiqiang ^[1];

^[1]; Kanatzidis, Mercouri G. ^[1]; Wolverton, Christopher ^[1]

Northwestern Univ., Evanston, IL (United States)

The contribution of theoretical calculations and predictions in the development of advanced high-performance thermoelectrics has been increasingly significant and has successfully guided experiments to understand as well as achieve record-breaking results. In this review, recent developments in high-performance nanostructured bulk thermoelectric materials are discussed from the viewpoint of theoretical calculations. An effective emerging strategy for boosting thermoelectric performance involves minimizing electron scattering while maximizing heat-carrying phonon scattering on many length scales. We present several important strategies and key examples that highlight the contributions of first-principles-based calculations in revealing the intricate but tractable relationships for this synergistic optimization of thermoelectric performance. The integrated optimization approach results in a fourfold design strategy for improved materials: (1) a significant reduction of the lattice thermal conductivity through multiscale hierarchical architecturing, (2) a large enhancement of the Seebeck coefficient through intramatrix electronic band convergence engineering, (3) control of the carrier mobility through band alignment between the host and second phases, and (4)design of intrinsically low-thermal-conductivity materials by maximizing vibrational anharmonicity and acoustic-mode Gruneisen parameters. These combined effects serve to enhance the power factor while reducing the lattice thermal conductivity. This review provides an improved understanding of how theory is impacting the current state of this field and helps to guide the future search for high-performance thermoelectric materials.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0014520

OSTI ID:: 1618186

Alternate ID(s):: OSTI ID: 1776855

Journal Information:: npj Computational Materials, Vol. 5, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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