Computationally guided discovery of thermoelectric materials

Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S.

doi:10.1038/natrevmats.2017.53

Title: Computationally guided discovery of thermoelectric materials

Journal Article · 22 August 2017 · Nature Reviews. Materials

DOI: https://doi.org/10.1038/natrevmats.2017.53 · OSTI ID:1390034

Gorai, Prashun ^[1]; Stevanović, Vladan ^[1]; Toberer, Eric S. ^[1]

Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materials subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), NREL Laboratory Directed Research and Development (LDRD)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1390034

Report Number(s):: NREL/JA-5K00-70094

Journal Information:: Nature Reviews. Materials, Vol. 2, Issue 9; ISSN 2058-8437

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 154 works

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