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Title: An ab initio study of multiple phonon scattering resonances in silicon germanium alloys

Abstract

We have computed here phonon scattering rates and density of states in silicon germanium alloys using Green's function calculations and density functional theory. This method contrasts with the virtual crystal approximation (VCA) used in conjunction with Fermi's golden rule, which cannot capture resonance states occurring through the interaction of substitutional impurities with the host lattice. These resonances are demonstrated by density of states and scattering rate calculations in the dilute limit and show broadening as the concentration increases. Although these deviations become significant from the VCA at high frequencies, the relaxation times obtained for these phonon modes are small in both the full scattering theory and the VCA, resulting in their negligible contribution to thermal transport.

Authors:
 [1]; ORCiD logo [2];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Mechanical and Aerospace Engineering. Inst. for Advanced Materials, Devices and Nanotechnology
Publication Date:
Research Org.:
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 Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1370991
Alternate Identifier(s):
OSTI ID: 1228335
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mendoza, Jonathan, Esfarjani, Keivan, and Chen, Gang. An ab initio study of multiple phonon scattering resonances in silicon germanium alloys. United States: N. p., 2015. Web. doi:10.1063/1.4919661.
Mendoza, Jonathan, Esfarjani, Keivan, & Chen, Gang. An ab initio study of multiple phonon scattering resonances in silicon germanium alloys. United States. https://doi.org/10.1063/1.4919661
Mendoza, Jonathan, Esfarjani, Keivan, and Chen, Gang. 2015. "An ab initio study of multiple phonon scattering resonances in silicon germanium alloys". United States. https://doi.org/10.1063/1.4919661. https://www.osti.gov/servlets/purl/1370991.
@article{osti_1370991,
title = {An ab initio study of multiple phonon scattering resonances in silicon germanium alloys},
author = {Mendoza, Jonathan and Esfarjani, Keivan and Chen, Gang},
abstractNote = {We have computed here phonon scattering rates and density of states in silicon germanium alloys using Green's function calculations and density functional theory. This method contrasts with the virtual crystal approximation (VCA) used in conjunction with Fermi's golden rule, which cannot capture resonance states occurring through the interaction of substitutional impurities with the host lattice. These resonances are demonstrated by density of states and scattering rate calculations in the dilute limit and show broadening as the concentration increases. Although these deviations become significant from the VCA at high frequencies, the relaxation times obtained for these phonon modes are small in both the full scattering theory and the VCA, resulting in their negligible contribution to thermal transport.},
doi = {10.1063/1.4919661},
url = {https://www.osti.gov/biblio/1370991}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2015},
month = {Fri May 01 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 10 works
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Works referenced in this record:

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Works referencing / citing this record:

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors
journal, March 2016