Phonon transport analysis of silicon germanium alloys using molecular dynamics simulations

Journal of Applied Physics

Volumn 113, Issue 20, 2013, Pages

  Hori, Takuma ^a   Shiga, Takuma ^a   Shiomi, Junichiro ^a,b  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOYING; CRYSTAL LATTICES; CRYSTALS; GAS DYNAMICS; PHASE SPACE METHODS; PHONONS; RELAXATION TIME; SI-GE ALLOYS; SPACE FLIGHT; THERMAL CONDUCTIVITY OF GASES; THERMAL CONDUCTIVITY OF SOLIDS;

CLASSICAL MOLECULAR DYNAMICS; DEPENDENT CONTRIBUTIONS; LATTICE THERMAL CONDUCTIVITY; MOLECULAR DYNAMICS SIMULATIONS; NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD); NON-MONOTONIC DEPENDENCE; PHASE SPACE TRAJECTORY; PHONON MEAN FREE PATH;

MOLECULAR DYNAMICS;

EID: 84879092260     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4807301     Document Type: Article

References (35)

1. H. J. Goldsmid, Introduction to Thermoelectricity (Springer, New York, 2009).
2. B. Abeles, " Lattice thermal conductivity of disorderd semiconductor alloys at high temperatures.," Phys. Rev. 131, 1906 (1963). 10.1103/PhysRev.131.1906
3. A. Majumdar, " Thermoelectricity in semiconductor nanostructures.," Science 303, 777 (2004). 10.1126/science.1093164
4. B. Poudel, Q. Hao, Y. Ma, Y. Lan, A. Minnich, B. Yu, X. Yan, D. Wang, A. Muto, D. Vashaee, A. Chen, J. Liu, M. S. Dresselhaus, G. Chen, and Z. F. Ren, " High-thermoelectric performance of nanostructured bismuth antimony telluride bulk alloys.," Science 320, 634 (2008). 10.1126/science.1156446
5. A. I. Hochbaum, R. Chen, R. D. Delgado, W. Liang, E. C. Garnett, M. Najarian, A. Majumdar, and P. Yang, " Enhanced thermoelectric performance of rough silicon nanowires.," Nature 451, 163 (2008). 10.1038/nature06381
6. J. Tang, H. T. Wang, D. H. Lee, M. Farady, Z. Huo, T. P. Russell, and P. Yang, " Holey silicon as an efficient thermoelectric material.," Nano Lett. 10, 4279 (2010). 10.1021/nl102931z
7. R. Venkatasubramanian, E. Siivola, T. Colpitts, and B. O'Quinn, " Thin-film thermoelectric devices with high room-temperature figures of merit.," Nature 413, 597 (2001). 10.1038/35098012
8. M. S. Dresselhaus, G. Chen, M. Y. Tang, R. Yang, H. Lee, D. Wang, Z. Ren, J. P. Fleurial, and P. Gogna, " New directions for low-dimensional thermoelectric materials.," Adv. Mater. 19, 1043 (2007). 10.1002/adma.200600527
9. G. P. Srivastava, Physics of Phonon (Taylor Francis, New York, 1990).
10. P. G. Klemens, " The thermal conductivity of dielectric solids at low temperatures.," Proc. R. Soc. London, Ser. A 208, 108 (1951). 10.1098/rspa.1951.0147
11. C. Herring, " Role of low-energy phonons in thermal conduction.," Phys. Rev. 95, 954 (1954). 10.1103/PhysRev.95.954
12. J. Callaway, " Model for lattice thermal conductivity at low temperatures.," Phys. Rev. 113, 1046 (1959). 10.1103/PhysRev.113.1046
13. M. G. Holland, " Analysis of lattice thermal conductivity.," Phys. Rev. 132, 2461 (1963). 10.1103/PhysRev.132.2461
14. D. A. Broido, A. Ward, and N. Mingo, " Lattice thermal conductivity of silicon from empirical inter atomic potentials.," Phys. Rev. B 72, 014308 (2005). 10.1103/PhysRevB.72.014308
15. J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, " Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations.," Phys. Rev. B 79, 064301 (2009). 10.1103/PhysRevB.79.064301
16. K. Esfarjani, G. Chen, and H. Stokes, " Heat transport in silicon from first-principles calculations.," Phys. Rev. B 84, 085204 (2011). 10.1103/PhysRevB.84.085204
17. J. Shiomi, K. Esfarjani, and G. Chen, " Thermal conductivity of half-Heusler compounds from first principles calculations.," Phys. Rev. B 84, 104302 (2011). 10.1103/PhysRevB.84.104302
18. T. Shiga, J. Shiomi, J. Ma, O. Delaire, T. Radzynski, A. Lusakowski, K. Esfarjani, and G. Chen, " Microscopic mechanism of low thermal conductivity in lead-telluride.," Phys. Rev. B 85, 155203 (2012). 10.1103/PhysRevB.85. 155203
19. A. Ladd, B. Moran, and W. G. Hoover, " Lattice thermal conductivity: A comparison of molecular dynamics and anharmonic lattice dynamics.," Phys. Rev. B 34, 5058 (1986). 10.1103/PhysRevB.34.5058
20. A. J. H. McGaughey and M. Kaviany, " Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation.," Phys. Rev. B 69, 094303 (2004). 10.1103/PhysRevB.69.094303
21. J. A. Thomas, J. E. Turney, R. M. Iutzi, C. H. Amon, and A. J. H. McGaughey, " Predicting phonon dispersion relations and lifetimes from the spectral energy density.," Phys. Rev. B 81, 081411(R) (2010). 10.1103/PhysRevB.81.081411
22. A. S. Henry and G. Chen, " Spectral phonon transport properties of silicon based on molecular dynamics simulations and lattice dynamics.," J. Comput. Theor. Nanosci. 5, 141 (2008).
23. J. V. Goicochea, M. Madrid, and C. Amon, " Thermal properties for bulk silicon based on the determination of relaxation times using molecular dynamics.," ASME J. Heat Transfer 132, 012401 (2010). 10.1115/1.3211853
24. J. Garg, N. Bonini, B. Kozinsky, and N. Marzari, " Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys.," Phys. Rev. Lett. 106, 045901 (2011). 10.1103/PhysRevLett.106. 045901
25. x from first-principles calculations.," Phys. Rev. B 85, 184303 (2012). 10.1103/PhysRevB.85.184303
26. S. Tamura, " Isotope scattering of dispersive phonon in Ge.," Phys. Rev. B 27, 858 (1983). 10.1103/PhysRevB.27.858
27. F. H. Stillinger and T. A. Weber, " Computer simulation of local order in condensed phases of silicon.," Phys. Rev. B 31, 5262 (1985). 10.1103/PhysRevB.31.5262
28. S. G. Volz and G. Chen, " Molecular-dynamics simulation of thermal conductivity of silicon crystals.," Phys. Rev. B 61, 2651 (2000). 10.1103/PhysRevB.61.2651
29. A. Skye and P. K. Schelling, " Thermal resistivity of Si-Ge alloys by molecular-dynamics simulation.," J. Appl. Phys. 103, 113524 (2008). 10.1063/1.2936868
30. D. P. Sellan, E. S. Landry, J. E. Turney, A. J. H. Mcgaughey, and C. H. Amon, " Size effects in molecular dynamics thermal conductivity predictions.," Phys. Rev. B 81, 214305 (2010). 10.1103/PhysRevB.81.214305
31. K. Ding and H. C. Andersen, " Molecular-dynamics of amorphous germanium.," Phys. Rev. B 34, 6987 (1986). 10.1103/PhysRevB.34.6987
32. x alloys: A Monte Carlo simulation with the Stillinger-Weber potential.," Phys. Rev. B 51, 4894 (1995). 10.1103/PhysRevB.51.4894
33. C. J. Glassbrenner and G. A. Slack, " Thermal conductivity of silicon and germanium from 3 K to the melting point.," Phys. Rev. 134, 1058 (1964). 10.1103/PhysRev.134.A1058
34. C. Dames and G. Chen, Thermoelectrics Handbook: Macro to Nano (CRC Press, Boca Raton, 2005).
35. P. B. Allen and J. L. Feldman, " Thermal conductivity of disordered harmonic solids.," Phys. Rev. B 48, 12581 (1993). 10.1103/PhysRevB.48.12581