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First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon

Journal Article · · Europhysics Letters
 [1];  [1];  [2];  [1];  [1];  [3];  [2];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Mechanical Engineering
  2. Purdue Univ., West Lafayette, IN (United States). Mechanical Engineering
  3. The Ohio State Univ., Columbus, OH (United States). Materials Science and Engineering
+ Show Author Affiliations

The mean free paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles–based understanding of the spectral distribution of phonon MFPs in recent years, the spectral distribution of electron MFPs remains unclear. We compute the energy-dependent electron scatterings and MFPs in silicon from first principles. The electrical conductivity accumulation with respect to electron MFPs is compared to that of the phonon thermal conductivity accumulation to illustrate the quantitative impact of nanostructuring on electron and phonon transport. By combining all electron and phonon transport properties from first principles, we predict the thermoelectric properties of the bulk and nanostructured silicon, and find that silicon with 20 nm nanograins can result in a higher than five times enhancement in their thermoelectric figure of merit as the grain boundaries scatter phonons more significantly than that of electrons due to their disparate MFP distributions.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0001299
OSTI ID:
1387199
Alternate ID(s):
OSTI ID: 1210673
Journal Information:
Europhysics Letters, Journal Name: Europhysics Letters Journal Issue: 5 Vol. 109; ISSN 0295-5075
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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