Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

Zhou, Jiawei; Liao, Bolin; Qiu, Bo; Huberman, Samuel; Esfarjani, Keivan; Dresselhaus, Mildred S.; Chen, Gang

doi:10.1073/pnas.1512328112

Title: Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

Journal Article · Mon Nov 16 00:00:00 EST 2015 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1512328112· OSTI ID:1235174

Zhou, Jiawei ^[1]; Liao, Bolin ^[1]; Qiu, Bo ^[1]; Huberman, Samuel ^[1]; Esfarjani, Keivan ^[2]; Dresselhaus, Mildred S. ^[3]; Chen, Gang ^[1]

Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139,
Department of Mechanical and Aerospace Engineering, Rutgers University, Piscataway, NJ 08854,, Institute for Advanced Materials, Devices and Nanotechnology, Rutgers University, Piscataway, NJ 08854,
Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139,, Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139

Although the thermoelectric figure of merit zT above 300 K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. We report, for the first time to our knowledge, success in first-principles computation of the phonon drag effect—a coupling phenomenon between electrons and nonequilibrium phonons—in heavily doped region and its optimization to enhance the Seebeck coefficient while reducing the phonon thermal conductivity by nanostructuring. Our simulation quantitatively identifies the major phonons contributing to the phonon drag, which are spectrally distinct from those carrying heat, and further reveals that although the phonon drag is reduced in heavily doped samples, a significant contribution to Seebeck coefficient still exists. An ideal phonon filter is proposed to enhance zT of silicon at room temperature by a factor of 20 to ~0.25, and the enhancement can reach 70 times at 100 K. This work opens up a new venue toward better thermoelectrics by harnessing nonequilibrium phonons.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

Grant/Contract Number:: SC0001299/DE-FG02-09ER46577; SC0001299; FG02-09ER46577

OSTI ID:: 1235174

Alternate ID(s):: OSTI ID: 1370969

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 112 Journal Issue: 48; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 65 works

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Title: Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

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