Computational strategies for design and discovery of nanostructured thermoelectrics

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

Research output: Contribution to journalReview article

Abstract

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.

Original languageEnglish
Article number58
Journalnpj Computational Materials
Volume5
Issue number1
DOIs
Publication statusPublished - Dec 1 2019

Fingerprint

Thermal conductivity
Thermal Conductivity
High Performance
Phonon scattering
Electron scattering
Seebeck coefficient
Scattering
Carrier mobility
Optimization
Boosting
Phonon
First-principles
Length Scale
Acoustics
Alignment
Enhancement
Heat
Design
Strategy
Electronics

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

Computational strategies for design and discovery of nanostructured thermoelectrics. / Hao, Shiqiang; Dravid, Vinayak P.; Kanatzidis, Mercouri G; Wolverton, Christopher.

In: npj Computational Materials, Vol. 5, No. 1, 58, 01.12.2019.

Research output: Contribution to journalReview article

Hao, Shiqiang ; Dravid, Vinayak P. ; Kanatzidis, Mercouri G ; Wolverton, Christopher. / Computational strategies for design and discovery of nanostructured thermoelectrics. In: npj Computational Materials. 2019 ; Vol. 5, No. 1.
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