Phonon conduction in PbSe, PbTe, and PbTe 1-xSex from first-principles calculations

Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan; Shiga, Takuma; Shiomi, Junichiro; Chen, Gang

doi:10.1103/PhysRevB.85.184303

Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations

Journal Article · Mon May 14 04:00:00 EDT 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.85.184303· OSTI ID:1386860

Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan; Shiga, Takuma; Shiomi, Junichiro; Chen, Gang

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001299; SC0001299

OSTI ID:: 1386860

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 18 Vol. 85; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (47)

High Thermal Conductivity in Short-Period Superlattices Garg, Jivtesh; Bonini, Nicola; Marzari, Nicola Nano Letters, Vol. 11, Issue 12, p. 5135-5141 https://doi.org/10.1021/nl202186y	journal	December 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
Thermal conductivity of half-Heusler compounds from first-principles calculations Shiomi, Junichiro; Esfarjani, Keivan; Chen, Gang Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104302	journal	September 2011
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
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
Density-functional approach to nonlinear-response coefficients of solids Gonze, X.; Vigneron, J. -P. Physical Review B, Vol. 39, Issue 18 https://doi.org/10.1103/PhysRevB.39.13120	journal	June 1989
Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States Heremans, J. P.; Jovovic, V.; Toberer, E. S. Science, Vol. 321, Issue 5888, p. 554-557 https://doi.org/10.1126/science.1159725	journal	July 2008
Thermophysical properties of polycrystalline PbS, PbSe, and PbTe in the temperature range 300?700 K El-Sharkawy, A. A.; Abou El-Azm, A. M.; Kenawy, M. I. International Journal of Thermophysics, Vol. 4, Issue 3 https://doi.org/10.1007/BF00502357	journal	September 1983
Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory Debernardi, Alberto; Baroni, Stefano; Molinari, Elisa Physical Review Letters, Vol. 75, Issue 9 https://doi.org/10.1103/PhysRevLett.75.1819	journal	August 1995
Thermoelectric enhancement in PbTe with K or Na codoping from tuning the interaction of the light- and heavy-hole valence bands Androulakis, John; Todorov, Iliya; Chung, Duck-Young Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115209	journal	September 2010
Anharmonic crystals Cowley, R. A. Reports on Progress in Physics, Vol. 31, Issue 1 https://doi.org/10.1088/0034-4885/31/1/303	journal	January 1968
Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D. Advanced Materials, Vol. 23, Issue 11, p. 1366-1370 https://doi.org/10.1002/adma.201004200	journal	February 2011
Microscopic mechanism of low thermal conductivity in lead telluride Shiga, Takuma; Shiomi, Junichiro; Ma, Jie Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155203	journal	April 2012
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
Microstructure-Lattice Thermal Conductivity Correlation in Nanostructured PbTe _0.7 S _0.3 Thermoelectric Materials He, Jiaqing; Girard, Steven N.; Kanatzidis, Mercouri G. Advanced Functional Materials, Vol. 20, Issue 5 https://doi.org/10.1002/adfm.200901905	journal	March 2010
Ab initio phonon dispersions for PbTe An, Jiming; Subedi, Alaska; Singh, D. J. Solid State Communications, Vol. 148, Issue 9-10 https://doi.org/10.1016/j.ssc.2008.09.027	journal	December 2008
New and Old Concepts in Thermoelectric Materials Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G. Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639 https://doi.org/10.1002/anie.200900598	journal	November 2009
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
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study Zhang, Yi; Ke, Xuezhi; Chen, Changfeng Physical Review B, Vol. 80, Issue 2 https://doi.org/10.1103/PhysRevB.80.024304	journal	July 2009
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
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
Thermoelectric properties of p-type PbTe-PbSe alloys Kudman, I. Journal of Materials Science, Vol. 7, Issue 9 https://doi.org/10.1007/BF00550066	journal	September 1972
The Physics of Phonons Reissland, J. A.; Klemens, Paul G. Physics Today, Vol. 28, Issue 3 https://doi.org/10.1063/1.3068883	journal	March 1975
Seeing Is Believing: Weak Phonon Scattering from Nanostructures in Alkali Metal-Doped Lead Telluride He, Jiaqing; Androulakis, John; Kanatzidis, Mercouri G. Nano Letters, Vol. 12, Issue 1 https://doi.org/10.1021/nl203626n	journal	December 2011
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Lattice thermal conductivity of nanostructured thermoelectric materials based on PbTe Koh, Yee Kan; Vineis, C. J.; Calawa, S. D. Applied Physics Letters, Vol. 94, Issue 15 https://doi.org/10.1063/1.3117228	journal	April 2009
Enhancement of thermoelectric figure-of-merit by resonant states of aluminium doping in lead selenide Zhang, Qinyong; Wang, Hui; Liu, Weishu Energy Environ. Sci., Vol. 5, Issue 1, p. 5246-5251 https://doi.org/10.1039/c1ee02465e	journal	January 2012
High-temperature thermoelectric performance of heavily doped PbSe Parker, David; Singh, David J. Physical Review B, Vol. 82, Issue 3, Article No. 035204 https://doi.org/10.1103/PhysRevB.82.035204	journal	July 2010
Ab initio calculation of the linewidth of various phonon modes in germanium and silicon Deinzer, G.; Birner, G.; Strauch, D. Physical Review B, Vol. 67, Issue 14 https://doi.org/10.1103/PhysRevB.67.144304	journal	April 2003
Nanostructure thermal conductivity prediction by Monte Carlo sampling of phonon free paths McGaughey, Alan J. H.; Jain, Ankit Applied Physics Letters, Vol. 100, Issue 6 https://doi.org/10.1063/1.3683539	journal	February 2012
Cross-plane phonon transport in thin films Sellan, D. P.; Turney, J. E.; McGaughey, A. J. H. Journal of Applied Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.3517158	journal	December 2010
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
The Physics of Phonons Srivastava, G. P.; Kresin, Vladimir Physics Today, Vol. 44, Issue 12 https://doi.org/10.1063/1.2810367	journal	December 1991
Contribution of optical phonons to thermal boundary conductance Beechem, Thomas; Duda, John C.; Hopkins, Patrick E. Applied Physics Letters, Vol. 97, Issue 6 https://doi.org/10.1063/1.3478844	journal	August 2010
Scattering of Neutrons by an Anharmonic Crystal Maradudin, A. A.; Fein, A. E. Physical Review, Vol. 128, Issue 6 https://doi.org/10.1103/PhysRev.128.2589	journal	December 1962
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
Thermopower enhancement in lead telluride nanostructures Heremans, Joseph P.; Thrush, Christopher M.; Morelli, Donald T. Physical Review B, Vol. 70, Issue 11 https://doi.org/10.1103/PhysRevB.70.115334	journal	September 2004
Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides Kilian, Ondrej; Allan, Guy; Wirtz, Ludger Physical Review B, Vol. 80, Issue 24 https://doi.org/10.1103/PhysRevB.80.245208	journal	December 2009
On the importance of optical phonons to thermal conductivity in nanostructures Tian, Zhiting; Esfarjani, Keivan; Shiomi, Junichiro Applied Physics Letters, Vol. 99, Issue 5 https://doi.org/10.1063/1.3615709	journal	August 2011
On the Origin of Increased Phonon Scattering in Nanostructured PbTe Based Thermoelectric Materials He, Jiaqing; Sootsman, Joseph R.; Girard, Steven N. Journal of the American Chemical Society, Vol. 132, Issue 25 https://doi.org/10.1021/ja1010948	journal	June 2010
Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers Yan, Xiao; Joshi, Giri; Liu, Weishu Nano Letters, Vol. 11, Issue 2 https://doi.org/10.1021/nl104138t	journal	February 2011
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Perturbation expansion of variational principles at arbitrary order Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1086	journal	August 1995
Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge Ward, A.; Broido, D. A. Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085205	journal	February 2010

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