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

Mendoza, Jonathan; Esfarjani, Keivan; Chen, Gang

doi:10.1063/1.4919661

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

Journal Article · Fri May 01 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4919661· OSTI ID:1370991

Mendoza, Jonathan ^[1];

^[2]; Chen, Gang ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Rutgers Univ., Piscataway, NJ (United States). Dept. of Mechanical and Aerospace Engineering. Inst. for Advanced Materials, Devices and Nanotechnology

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.

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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; FG02-09ER46577

OSTI ID:: 1370991

Alternate ID(s):: OSTI ID: 1228335

Journal Information:: Journal of Applied Physics, Vol. 117, Issue 17; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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References (22)

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.045901	journal	January 2011
Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles Li, Wu; Lindsay, L.; Broido, D. A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174307	journal	November 2012
“Nanoparticle-in-Alloy” Approach to Efficient Thermoelectrics: Silicides in SiGe Mingo, N.; Hauser, D.; Kobayashi, N. P. Nano Letters, Vol. 9, Issue 2 https://doi.org/10.1021/nl8031982	journal	February 2009
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
The theory and properties of randomly disordered crystals and related physical systems Elliott, R. J.; Krumhansl, J. A.; Leath, P. L. Reviews of Modern Physics, Vol. 46, Issue 3 https://doi.org/10.1103/RevModPhys.46.465	journal	July 1974
Isotope scattering of dispersive phonons in Ge Tamura, Shin-ichiro Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.858	journal	January 1983
Effect of nitrogen and vacancy defects on the thermal conductivity of diamond: An ab initio Green's function approach Katcho, N. A.; Carrete, J.; Li, Wu Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094117	journal	September 2014
Perspectives on thermoelectrics: from fundamentals to device applications Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S. Energy Environ. Sci., Vol. 5, Issue 1, p. 5147-5162 https://doi.org/10.1039/C1EE02497C	journal	January 2012
Heat transport in silicon from first-principles calculations Esfarjani, Keivan; Chen, Gang; Stokes, Harold T. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085204	journal	August 2011
Introduction to Thermoelectricity Goldsmid, H. Julian Springer Series in Materials Science, Vol. 121 https://doi.org/10.1007/978-3-642-00716-3	book	January 2010
Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys Kundu, A.; Mingo, N.; Broido, D. A. Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125426	journal	September 2011
Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures Abeles, B. Physical Review, Vol. 131, Issue 5 https://doi.org/10.1103/PhysRev.131.1906	journal	September 1963
Enhancement in Thermoelectric Figure-Of-Merit of an N-Type Half-Heusler Compound by the Nanocomposite Approach Joshi, Giri; Yan, Xiao; Wang, Hengzhi Advanced Energy Materials, Vol. 1, Issue 4, p. 643-647 https://doi.org/10.1002/aenm.201100126	journal	May 2011
Enhanced thermoelectric performance of rough silicon nanowires Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz Nature, Vol. 451, Issue 7175, p. 163-167 https://doi.org/10.1038/nature06381	journal	January 2008
Lattice thermal conductivity of silicon from empirical interatomic potentials Broido, D. A.; Ward, A.; Mingo, N. Physical Review B, Vol. 72, Issue 1 https://doi.org/10.1103/PhysRevB.72.014308	journal	July 2005
Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.184303	journal	May 2012
Computation of crystal Green's functions in the complex-energy plane with the use of the analytical tetrahedron method Lambin, Ph.; Vigneron, J. P. Physical Review B, Vol. 29, Issue 6 https://doi.org/10.1103/PhysRevB.29.3430	journal	March 1984
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Acoustic phonon scattering from particles embedded in an anisotropic medium: A molecular dynamics study Zuckerman, Neil; Lukes, Jennifer R. Physical Review B, Vol. 77, Issue 9 https://doi.org/10.1103/PhysRevB.77.094302	journal	March 2008
Cluster scattering effects on phonon conduction in graphene Mingo, Natalio; Esfarjani, K.; Broido, D. A. Physical Review B, Vol. 81, Issue 4 https://doi.org/10.1103/PhysRevB.81.045408	journal	January 2010
Impact of Impurities on the Thermal Conductivity of Semiconductor Nanostructures: First-Principles Theory Gibbons, T. M.; Estreicher, S. K. Physical Review Letters, Vol. 102, Issue 25 https://doi.org/10.1103/PhysRevLett.102.255502	journal	June 2009
Lattice thermal conductivity of (Bi $_{1 - x}$ Sb $_{x}$ ) $_{2}$ Te $_{3}$ alloys with embedded nanoparticles Katcho, N. A.; Mingo, N.; Broido, D. A. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115208	journal	March 2012

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