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Title: Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method

Authors:
; ;
Publication Date:
Research Org.:
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) (SC-22)
OSTI Identifier:
1381626
DOE Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 86; Journal Issue: 23; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), solar (thermal), solid state lighting, phonons, thermal conductivity, thermoelectric, defects, mechanical behavior, charge transport, spin dynamics, materials and chemistry by design, optics, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Tian, Zhiting, Esfarjani, Keivan, and Chen, Gang. Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.86.235304.
Tian, Zhiting, Esfarjani, Keivan, & Chen, Gang. Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method. United States. doi:10.1103/PhysRevB.86.235304.
Tian, Zhiting, Esfarjani, Keivan, and Chen, Gang. Sat . "Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method". United States. doi:10.1103/PhysRevB.86.235304.
@article{osti_1381626,
title = {Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method},
author = {Tian, Zhiting and Esfarjani, Keivan and Chen, Gang},
abstractNote = {},
doi = {10.1103/PhysRevB.86.235304},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 23,
volume = 86,
place = {United States},
year = {2012},
month = {12}
}

Works referenced in this record:

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Thermal conductivity of symmetrically strained Si/Ge superlattices
journal, September 2000

  • Borca-Tasciuc, Theodorian; Liu, Weili; Liu, Jianlin
  • Superlattices and Microstructures, Vol. 28, Issue 3
  • DOI: 10.1006/spmi.2000.0900

Heat transport in silicon from first-principles calculations
journal, August 2011


Phonon transmission through defects in carbon nanotubes from first principles
journal, January 2008


Extracting phonon thermal conductance across atomic junctions: Nonequilibrium Green’s function approach compared to semiclassical methods
journal, September 2009

  • Hopkins, Patrick E.; Norris, Pamela M.; Tsegaye, Mikiyas S.
  • Journal of Applied Physics, Vol. 106, Issue 6
  • DOI: 10.1063/1.3212974

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Lattice-dynamical calculation of phonon scattering at ideal Si–Ge interfaces
journal, January 2005

  • Zhao, H.; Freund, J. B.
  • Journal of Applied Physics, Vol. 97, Issue 2
  • DOI: 10.1063/1.1835565

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Calculations of the thermal boundary resistance
journal, July 1977

  • Katerberg, J. A.; Reynolds, C. L.; Anderson, A. C.
  • Physical Review B, Vol. 16, Issue 2
  • DOI: 10.1103/PhysRevB.16.673

Effects of temperature and disorder on thermal boundary conductance at solid–solid interfaces: Nonequilibrium molecular dynamics simulations
journal, September 2007


Method to extract anharmonic force constants from first principles calculations
journal, April 2008


First-Principles Calculation of the Isotope Effect on Boron Nitride Nanotube Thermal Conductivity
journal, January 2009

  • Stewart, Derek A.; Savić, Ivana; Mingo, Natalio
  • Nano Letters, Vol. 9, Issue 1
  • DOI: 10.1021/nl802503q

Lattice dynamics of a disordered solid-solid interface
journal, September 1999


Thermal boundary resistance
journal, July 1989


Nano-tailoring the Surface Structure for the Monolithic High-Performance Antireflection Polymer Film
journal, August 2010

  • Choi, Kiwoon; Park, Sung Ho; Song, Young Min
  • Advanced Materials, Vol. 22, Issue 33
  • DOI: 10.1002/adma.201001678

Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations
journal, October 2009


Phonon conduction in PbSe, PbTe, and PbTe 1 x Se x from first-principles calculations
journal, May 2012


Scattering of phonons from a high-energy grain boundary in silicon: Dependence on angle of incidence
journal, April 2007


Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach
journal, December 2003


Drastic reduction of series resistance in doped semiconductor distributed Bragg reflectors for surface‐emitting lasers
journal, June 1990

  • Tai, K.; Yang, L.; Wang, Y. H.
  • Applied Physics Letters, Vol. 56, Issue 25
  • DOI: 10.1063/1.102869

Microscopic mechanism of low thermal conductivity in lead telluride
journal, April 2012


Phonon wave-packet dynamics at semiconductor interfaces by molecular-dynamics simulation
journal, April 2002

  • Schelling, P. K.; Phillpot, S. R.; Keblinski, P.
  • Applied Physics Letters, Vol. 80, Issue 14
  • DOI: 10.1063/1.1465106

Acoustic phonon scattering from particles embedded in an anisotropic medium: A molecular dynamics study
journal, March 2008


Phonon wave-packet interference and phonon tunneling based energy transport across nanostructured thin films
journal, June 2010

  • Tian, Z. T.; White, B. E.; Sun, Y.
  • Applied Physics Letters, Vol. 96, Issue 26
  • DOI: 10.1063/1.3458831

Mode-dependent energy transmission across nanotube junctions calculated with a lattice dynamics approach
journal, August 2006


The Atomistic Green's Function Method: An Efficient Simulation Approach for Nanoscale Phonon Transport
journal, March 2007

  • Zhang, W.; Fisher, T. S.; Mingo, N.
  • Numerical Heat Transfer, Part B: Fundamentals, Vol. 51, Issue 4
  • DOI: 10.1080/10407790601144755

A simple way to reduce series resistance in p-doped semiconductor distributed Bragg reflectors
journal, May 1991


Silicon nanowires as efficient thermoelectric materials
journal, January 2008

  • Boukai, Akram I.; Bunimovich, Yuri; Tahir-Kheli, Jamil
  • Nature, Vol. 451, Issue 7175, p. 168-171
  • DOI: 10.1038/nature06458

Coherent Phonon Heat Conduction in Superlattices
journal, November 2012


The Transport of heat Between Dissimilar Solids at low Temperatures
journal, March 1959

  • Little, W. A.
  • Canadian Journal of Physics, Vol. 37, Issue 3
  • DOI: 10.1139/p59-037

Molecular Dynamics Simulation of Phonon Scattering at Silicon/Germanium Interfaces
journal, July 2010

  • Sun, Lin; Murthy, Jayathi Y.
  • Journal of Heat Transfer, Vol. 132, Issue 10
  • DOI: 10.1115/1.4001912

Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011


Phonon scattering at a rough interface between two fcc lattices
journal, January 2009

  • Zhao, Hong; Freund, Jonathan B.
  • Journal of Applied Physics, Vol. 105, Issue 1
  • DOI: 10.1063/1.3054383

Band‐gap engineered digital alloy interfaces for lower resistance vertical‐cavity surface‐emitting lasers
journal, December 1993

  • Peters, M. G.; Thibeault, B. J.; Young, D. B.
  • Applied Physics Letters, Vol. 63, Issue 25
  • DOI: 10.1063/1.110156

Electrical resistance of disordered one-dimensional lattices
journal, April 1970


Thermal conductivity of Si–Ge superlattices
journal, June 1997

  • Lee, S. -M.; Cahill, David G.; Venkatasubramanian, Rama
  • Applied Physics Letters, Vol. 70, Issue 22
  • DOI: 10.1063/1.118755

Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces
journal, January 2012


Enhanced thermoelectric performance of rough silicon nanowires
journal, January 2008

  • Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz
  • Nature, Vol. 451, Issue 7175, p. 163-167
  • DOI: 10.1038/nature06381

The role of interface disorder in the thermal boundary conductivity between two crystals
journal, March 1991


Low resistance wavelength‐reproducible p ‐type (Al,Ga)As distributed Bragg reflectors grown by molecular beam epitaxy
journal, April 1993

  • Chalmers, S. A.; Lear, K. L.; Killeen, K. P.
  • Applied Physics Letters, Vol. 62, Issue 14
  • DOI: 10.1063/1.109608

Multiscale simulation of phonon transport in superlattices
journal, May 2003

  • Schelling, P. K.; Phillpot, S. R.
  • Journal of Applied Physics, Vol. 93, Issue 9
  • DOI: 10.1063/1.1561601

Lattice-dynamical calculation of the Kapitza resistance between fcc lattices
journal, August 1989


Effect of interfacial species mixing on phonon transport in semiconductor superlattices
journal, February 2009


Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
journal, June 1998


Simulation of Interfacial Phonon Transport in Si–Ge Heterostructures Using an Atomistic Green’s Function Method
journal, May 2006

  • Zhang, W.; Fisher, T. S.; Mingo, N.
  • Journal of Heat Transfer, Vol. 129, Issue 4
  • DOI: 10.1115/1.2709656

Heat Transport in Harmonic Lattices
journal, December 2006


Broadband antireflection gratings fabricated upon silicon substrates
journal, January 1999


Improved broadband and quasi-omnidirectional anti-reflection properties with biomimetic silicon nanostructures
journal, December 2007

  • Huang, Yi-Fan; Chattopadhyay, Surojit; Jen, Yi-Jun
  • Nature Nanotechnology, Vol. 2, Issue 12, p. 770-774
  • DOI: 10.1038/nnano.2007.389

Theory of the thermal boundary resistance between dissimilar lattices
journal, October 1990


Thermal conductivity of individual silicon nanowires
journal, October 2003

  • Li, Deyu; Wu, Yiying; Kim, Philip
  • Applied Physics Letters, Vol. 83, Issue 14, p. 2934-2936
  • DOI: 10.1063/1.1616981

Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 4
  • DOI: 10.1088/0305-4608/15/4/009

Nanotextured Silica Surfaces with Robust Superhydrophobicity and Omnidirectional Broadband Supertransmissivity
journal, May 2012

  • Park, Kyoo-Chul; Choi, Hyungryul J.; Chang, Chih-Hao
  • ACS Nano, Vol. 6, Issue 5
  • DOI: 10.1021/nn301112t