Thermal conductivity of skutterudite CoSb 3 from first principles: Substitution and nanoengineering effects

Scientific Reports

Volumn 5, Issue , 2015, Pages

  Guo, Ruiqiang ^a   Wang, Xinjiang ^a   Huang, Baoling ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84927920654     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep07806     Document Type: Article

References (59)

1. Uher, C. Skutterudites: Prospective novel thermoelectrics. Recent Trends in Thermoelectric Materials Research I 69, 139-253 (2001).
2. Sales, B.,Mandrus, D.,Williams, R. Filled skutterudite antimonides: A new class of thermoelectric materials. Science 272, 1325-1328 (1996).
3. Koza, M. M. et al. Breakdown of phonon glass paradigm in La-and Ce-filled Fe4Sb12 skutterudites. Nat. Mater. 7, 805-810 (2008).
4. Kim, H. et al. Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites. Phys. Rev. Lett. 105, 265901 (2010).
5. Shi, X. et al. Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports. J. Am. Chem. Soc. 133, 7837-7846 (2011).
6. Guo, L., Xu, X., Salvador, J. R., Meisner, G. P. Coupled vibrational modes in multiple-filled skutterudites and the effects on lattice thermal conductivity reduction. Appl. Phys. Lett. 102, 111905 (2013).
7. Guo, L., Xu, X., Salvador, J. R.,Meisner, G. P. Resonant Oscillations in Multiple-Filled Skutterudites. J Electron Mater 42, 1978-1981 (2013).
8. Chi, H. et al. Configuring pnicogen rings in skutterudites for low phonon conductivity. Phys. Rev. B 86, 195209 (2012).
9. Liu, W., Zhang, B., Zhao, L., Li, J. Improvement of Thermoelectric Performance of CoSb3-xTex Skutterudite Compounds by Additional Substitution of IVB-Group Elements for Sb. Chem. Mat. 20, 7526-7531 (2008).
10. Su, X. et al. Microstructure and thermoelectric properties of CoSb2.75Ge0.25-xTex prepared by rapid solidification. Acta Mater. 60, 3536-3544 (2012).
11. Su, X. et al. Structure and Transport Properties of Double-Doped CoSb2.75Ge0.25-xTex (x50.125-0.20) with in Situ Nanostructure. Chem.Mat. 23, 2948-2955 (2011).
12. Toprak, M. et al. The impact of nanostructuring on the thermal conductivity of thermoelectric CoSb3. Adv. Funct. Mater. 14, 1189-1196 (2004).
13. Qiu, Y. et al. Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites. Adv. Funct. Mater. 23, 3194-3203 (2013).
14. Nolas, G., Morelli, D., Tritt, T. Skutterudites: A phonon-glass-electron crystal approach to advanced thermoelectric energy conversion applications. Annu. Rev. Mater. Sci. 29, 89-116 (1999).
15. Lutz, H., Kliche, G. Far-Infrared Reflection Spectra, Optical and Dielectric-Constants, Effective Charges, and Lattice-Dynamics of the Skutterudites CoP3, CoAs3, and CoSb3. Phys. Status Solidi B-Basic Res. 112, 549-557 (1982).
16. Nolas, G., Slack, G., Caillat, T.,Meisner, G. Raman scattering study of antimonybased skutterudites. J. Appl. Phys. 79, 2622-2626 (1996).
17. Nolas, G., Kendziora, C. Raman spectroscopy investigation of lanthanide-filled and unfilled skutterudites. Phys. Rev. B 59, 6189-6192 (1999).
18. Rotter, M. et al. Lattice dynamics of skutterudites: Inelastic X-ray scattering on CoSb3. Phys. Rev. B 77, 144301 (2008).
19. Ghosez, P., Veithen, M. First-principles study of filled and unfilled antimony skutterudites. J. Phys.-Condes. Matter 19, 096002 (2007).
20. Huang, B., Kaviany, M. Filler-reduced phonon conductivity of thermoelectric skutterudites: Ab initio calculations and molecular dynamics simulations. Acta Mater. 58, 4516-4526 (2010).
21. Feldman, J., Singh, D. Lattice dynamics of skutterudites: First-principles and model calculations for CoSb3. Phys. Rev. B 53, 6273-6282 (1996).
22. Slack, G., Tsoukala, V. Some Properties of Semiconducting IrSb3. J. Appl. Phys. 76, 1665-1671 (1994).
23. Li, W., Mingo, N. Thermal conductivity of fully filled skutterudites: Role of the filler. Phys.Rev.B 89, 184304 (2014).
24. Schmidt, T., Kliche, G., Lutz, H. Structure Refinement of Skutterudite-Type Cobalt Triantimonide, CoSb3. Acta Crystallogr. Sect. C-Cryst. Struct. Commun 43, 1678-1679 (1987).
25. Mahan, G. Good thermoelectrics. Solid State Phys. 51, 81-157 (1998).
26. Caillat, T., Borshchevsky, A., Fleurial, J. Properties of single crystalline semiconducting CoSb3. J. Appl. Phys. 80, 4442-4449 (1996).
27. Keppens, V. et al. Localized vibrational modes in metallic solids. Nature 395, 876-878 (1998).
28. Zhang, J., Zhao, G., Liang, X. First-Principle Studies of Phonons III-N Compound Semiconductors in Wurtzite Structure. Int. J. Appl. Phys. 3, 227 (2013).
29. Morelli, D. T. et al. Low-Temperature Transport-Properties of P-Type CoSb3. Phys. Rev. B 51, 9622-9628 (1995).
30. Lee, S. et al. Resonant bonding leads to low lattice thermal conductivity. Nat. Commun. 5, 3525 (2014).
31. Esfarjani, K., Chen, G., Stokes, H. T. Heat transport in silicon from firstprinciples calculations. Phys. Rev. B 84, 085204 (2011).
32. Gusev, A.,Gibin, A.,Morozkin, O., Gavva, V.,Mitin, A. Thermal conductivity of 28Si from 80 to 300 K. Inorg. Mater. 38, 1100-1102 (2002).
33. Dove, M. T. Introduction to lattice dynamics (Cambridge university press, 1993).
34. Guo, R., Huang, B. Thermal transport in nanoporous Si: Anisotropy and junction effects. Int. J. Heat Mass Transfer 77, 131-139 (2014).
35. Callaway, J. Model for lattice thermal conductivity at low temperatures. Physical Review 113, 1046 (1959).
36. Ward, A., Broido, D. A. Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge. Phys. Rev. B 81, 085205 (2010).
37. Tian, Z., Esfarjani, K., Shiomi, J., Henry, A. S., Chen, G. On the importance of optical phonons to thermal conductivity in nanostructures. Appl. Phys. Lett. 99, 053122 (2011).
38. Tian, Z. et al. Phonon conduction in PbSe, PbTe, and PbTe1-xSex from firstprinciples calculations. Phys. Rev. B 85, 184303 (2012).
39. Nolas, G., Cohn, J., Slack, G. Effect of partial void filling on the lattice thermal conductivity of skudderudites. Phys. Rev. B 58, 164-170 (1998).
40. Zhou, Z., Uher, C., Jewell, A., Caillat, T. Influence of point-defect scattering on the lattice thermal conductivity of solid solution Co(Sb1-xAsx)3. Phys. Rev. B 71, 235209 (2005).
41. Abeles, B. Lattice thermal conductivity of disordered semiconductor alloys at high temperatures. Physical Review 131, 1906 (1963).
42. Broido, D. A.,Malorny, M., Birner, G.,Mingo, N., Stewart, D. A. Intrinsic lattice thermal conductivity of semiconductors from first principles. Appl. Phys. Lett. 91, 231922 (2007).
43. Li, W., Carrete, J., Mingo, N. Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles. Appl. Phys. Lett. 103, 253103 (2013).
44. Xie, H., Hu, M., Bao, H. Thermal conductivity of silicene from first-principles. Appl. Phys. Lett. 104, 131906 (2014).
45. Ward, A., Broido, D. A., Stewart, D. A.,Deinzer, G. Ab initio theory of the lattice thermal conductivity in diamond. Phys. Rev. B 80, 125203 (2009).
46. Shiomi, J., Esfarjani, K., Chen, G. Thermal conductivity of half-Heusler compounds from first-principles calculations. Phys. Rev. B 84, 104302 (2011).
47. Srivastava, G. P. The physics of phonons (CRC Press, 1990).
48. Liao, B., Lee, S., Esfarjani, K., Chen, G. First-principles study of thermal transport in FeSb2. Phys. Rev. B 89, 035108 (2014).
49. Omini, M., Sparavigna, A. Beyond the isotropic-model approximation in the theory of thermal conductivity. Phys. Rev. B 53, 9064-9073 (1996).
50. Broido, D., Ward, A., Mingo, N. Lattice thermal conductivity of silicon from empirical interatomic potentials. Phys. Rev. B 72, 014308 (2005).
51. Feng, T., Ruan, X. Prediction of Spectral Phonon Mean Free Path and Thermal Conductivity with Applications to Thermoelectrics and Thermal Management: A Review. J. Nanomater., 206370 (2014).
52. Togo, A., Oba, F., Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008).
53. Li, W., Lindsay, L., Broido, D. A., Stewart, D. A.&Mingo, N. Thermal conductivity of bulk and nanowire Mg2SixSn1-x alloys from first principles. Phys. Rev. B 86, 174307 (2012).
54. Wang, X., Huang, B. Computational Study of In-Plane Phonon Transport in Si Thin Films. Sci Rep 4, 6399 (2014).
55. Blochl, P. Projector Augmented-Wave Method. Phys. Rev. B 50, 17953-17979 (1994).
56. Perdew, J., Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Phys. Rev. B 23, 5048-5079 (1981).
57. Perdew, J., Burke, K., Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
58. Kresse, G., Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
59. Vanderbilt, D., Taole, S., Narasimhan, S. Anharmonic Elastic and Phonon Properties of Si. Phys. Rev. B 40, 5657-5668 (1989).