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Title: 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
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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)
Grant/Contract Number:
SC0001299
OSTI ID:
1387199
Journal Information:
Europhysics Letters, Vol. 109, Issue 5; ISSN 0295-5075
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 120 works
Citation information provided by
Web of Science

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Computational predictions of energy materials using density functional theory journal January 2016
Photo-excited charge carriers suppress sub-terahertz phonon mode in silicon at room temperature journal October 2016
Phonon transport control by nanoarchitecture including epitaxial Ge nanodots for Si-based thermoelectric materials journal October 2015
Research Update: Phonon engineering of nanocrystalline silicon thermoelectrics journal September 2016
Thermoelectric band engineering: The role of carrier scattering journal November 2017
On the calculation of Lorenz numbers for complex thermoelectric materials journal February 2018
An experimental study of a-Si/ZnO-stacked hetero-structures for potential thermoelectric energy harvesting applications journal October 2018
Towards ultimate impedance of phonon transport by nanostructure interface journal January 2019
New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more journal May 2019
Electron mean-free-path filtering in Dirac material for improved thermoelectric performance journal January 2018
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Heat transfer in rough nanofilms and nanowires using full band ab initio Monte Carlo simulation journal November 2018
Reconstruction of an effective magnon mean free path distribution from spin Seebeck measurements in thin films journal January 2017
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Unusual thermoelectric transport anisotropy in quasi-two-dimensional rhombohedral GeTe journal August 2019
Leveraging electron-phonon interaction to enhance the thermoelectric power factor in graphene-like semimetals journal November 2019
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Hydrogenation: An effective strategy to improve the thermoelectric properties of multilayer silicene journal June 2019
Carbon-Based Materials for Thermoelectrics journal July 2018
Fundamental mechanisms of nanosecond-laser-ablation enhancement by an axial magnetic field journal January 2019
Nanocomposites for thermoelectrics and thermal engineering journal September 2015
Nano-microstructural control of phonon engineering for thermoelectric energy harvesting journal March 2018
Ab initio study of electron-phonon interaction in phosphorene text January 2014
Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering text January 2015
Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs and BSb text January 2018
Heat transfer in rough nanofilms and nanowires using Full Band Ab Initio Monte Carlo simulation text January 2018
Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals text January 2019

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