Abstract
A generic theoretical model for five bulk thermoelectric materials (PbTe, Bi2Te3, SnSe, Si0.7Ge0.3, and Mg2Si) has been developed based on the semiclassical model incorporating nonparabolicity, the two-band Kane model, the Hall factor, and the Debye–Callaway model for electrons and phonons. It is used to calculate thermoelectric transport properties, viz. the Seebeck coefficient, electrical conductivity, and electronic and lattice thermal conductivities, in the temperature range from room temperature up to 1200 K. The present model differs from others in the following regards: Firstly, thorough verification of modified electron scattering mechanisms is carried out by comparison with reported experimental data; Secondly, extensive verification of the model is presented, with concomitant agreement between calculations and reported measurements of effective masses, electron and hole concentrations, Seebeck coefficient, electrical conductivity, and electronic and lattice thermal conductivities; Thirdly, the present model provides the Fermi energy as a function of temperature and doping concentration; Fourthly, the velocities of sound are calculated using the Debye model rather than taken from literature. After verification of the present model, we were able to examine the recently attractive material SnSe, indicating a significant improvement in the dimensionless figure of merit.
Similar content being viewed by others
References
D.M. Rowe, CRC Handbook of Thermoelectrics (Boca Raton: CRC Press, 1995), p. 539.
D.M. Rowe, Thermoelectrics Handbook; Macro to Nano, Vol. 56 (Boca Raton: CRC Taylor & Francis, 2006).
G. Shi and E. Kioupakis, J. Appl. Phys. 117, 065103 (2015).
L. Hicks and M. Dresselhaus, Phys. Rev. B 47, 12727 (1993).
T.C. Harman, D.L. Spears, and M.J. Manfra, J. Electron. Mater. 25, 1121 (1996).
J. Zhou, X. Li, G. Chen, and R. Yang, Phys. Rev. B 82, 115308 (2010).
P. Debye and E. Conwell, Phys. Rev. 93, 693 (1954).
C. Herring and E. Vogt, Phys. Rev. 101, 944 (1956).
R.P. Chasmar and R. Stratton, J. Electron. Control 7, 52 (1959).
J.P. Dismukes, L. Ekstrom, E.F. Steigmeier, I. Kudman, and D.S. Beers, J. Appl. Phys. 35, 2899 (1964).
F.D. Rosi, Solid State Electron. 11, 833 (1968).
Y.I. Ravich, B.A. Efimova, and I.A. Smirnov, Semiconducting Lead Chalcogenides (New York: Plenum Press, 1970).
Y.I. Ravich, B.A. Efimova, and V.I. Tamabohenko, Phys. Stat. Sol. 43, 453 (1971).
J.J. Harris and B.K. Ridley, J. Phys. Chem. Solids 33, 1455 (1972).
C.B. Vining, J. Appl. Phys. 69, 331 (1991).
M. Lundstrom, Fundamentals of Carrier Transport, 2nd ed. (Cambridge: Cambridge University Press, 2000).
A. Minnich and G. Chen, Appl. Phys. Lett. 91, 073105 (2007).
A. Minnich, H. Lee, X. Wang, G. Joshi, M. Dresselhaus, Z. Ren, G. Chen, and D. Vashaee, Phys. Rev. B 80, 155327 (2009).
G. Chen, Nanoscale Energy Transport and Conversion (Oxford: Oxford University Press, 2005), p. 236.
C. Vineis, T. Harman, S. Calawa, M. Walsh, R. Reeder, R. Singh, and A. Shakouri, Phys. Rev. B 77, 235202 (2008).
S. Youn and A. Freeman, Phys. Rev. B 63, 085112 (2001).
M. Kim, A. Freeman, and C. Geller, Phys. Rev. B 72, 035205 (2005).
D. Bilc, S. Mahanti, and M. Kanatzidis, Phys. Rev. B 74, 125202 (2006).
J.-H. Bahk, Z. Bian, and A. Shakouri, Phys. Rev. B 89, 075204 (2014).
H.-W. Jeon, H.-P. Ha, D.-B. Hyun, and J.-D. Shim, J. Phys. Chem. Solids 52, 579 (1991).
Y. Pei, A.D. LaLonde, H. Wang, and G.J. Snyder, Energy Environ. Sci. 5, 7963 (2012).
J.-I. Tani and H. Kido, Phys. B 364, 218 (2005).
L.D. Zhao, S.H. Lo, Y. Zhang, H. Sun, G. Tan, C. Uher, C. Wolverton, V.P. Dravid, and M.G. Kanatzidis, Nature 508, 373 (2014).
A.H. Wilson, The Theory of Metals, 2nd ed. (Cambridge: Cambridge University Press, 1953), p. 4.
J.M. Ziman, Electrons and Phonons (London: Oxford University Press, 1960), p. 265.
J. Callaway, Phys. Rev. 113, 1046 (1959).
M. Holland, Phys. Rev. 132, 2461 (1963).
C. Herring, Bell Syst. Tech. J. 34, 237 (1955).
E.O. Kane, Semiconductors and Semimetals, Chapter 3 The k–p Method (New York: Academic Press, 1966).
E.H. Putley, The Hall Effect and Related Phenomena (London: Butterworths, 1960).
B. Abeles and S. Meiboom, Phys. Rev. 95, 31 (1954).
M. Shibuya, Phys. Rev. 95, 1385 (1954).
J. Heremans, C. Thrush, and D. Morelli, Phys. Rev. B 70, 115334 (2004).
H.J. Goldsmid, Thermoelectric Refrigeration (New York: Plenum Press, 1964), p. 39.
G.S. Nolas, J. Sharp, and H.J. Goldsmid, Thermoelectrics: Basic Principles and New Materials Developments (Berlin: Springer, 2001).
N.F. Mott and H. Jones, The Theory of the Properties of Metals and Alloys (New York: Dover Publications, 1958), p. 310.
J.P. Heremans, B. Wiendlocha, and A.M. Chamoire, Energy Environ. Sci. 5, 5510 (2012).
J. Bardeen and W. Shockley, Phys. Rev. 80, 72 (1950).
H. Brooks, Phys. Rev. 83, 879 (1951).
D.J. Howarth and E.H. Sondheimer, Proc. R. Soc. Lond. 219, 53 (1953).
H. Ehrenreich, J. Phys. Chem. Solids 2, 131 (1957).
H. Ehrenreich, J. Appl. Phys. 32, 2155 (1961).
Y.I. Ravich, B.A. Efimova, and V.I. Tamabohenko, Phys. Stat. Sol. 43, 11 (1971).
B.R. Nag, Electron Transport in Compound Semiconductors (New York: Springer, 1980), p. 118.
D.M. Zayachuk, Semiconductors 31, 173 (1997).
D.M. Freik, L.I. Nykyruy, and V.M. Shperun, Semicond. Phys. Quantum Electron. Optoelectron. 5, 362 (2002).
B.-L. Huang and M. Kaviany, Phys. Rev. B 77, 125209 (2008).
S. Ahmad and S.D. Mahanti, Phys. Rev. B 81, 165203 (2010).
D.A. Broido and T.L. Reinecke, Appl. Phys. Lett. 70, 2834 (1997).
J. Kolodziejczak, Phys. Stat. Sol. 19, 231 (1967).
A. Amith, I. Kudman, and E. Steigmeier, Phys. Rev. 138, A1270 (1965).
S.K. Bux, M.T. Yeung, E.S. Toberer, G.J. Snyder, R.B. Kaner, and J.-P. Fleurial, J. Mater. Chem. 21, 12259 (2011).
C.-L. Chen, H. Wang, Y.-Y. Chen, T. Day, and G.J. Snyder, J. Mater. Chem. A 2, 11171 (2014).
L.M. Rogers, Br. J. Appl. Phys. 18, 1227 (1967).
J. Androulakis, Y. Lee, I. Todorov, D.-Y. Chung, and M. Kanatzidis, Phys. Rev. B 83, 195203 (2011).
H. Chi, W. Liu, K. Sun, X. Su, G. Wang, P. Lošt’ák, V. Kucek, Č. Drašar, and C. Uher, Phys. Rev. B 88, 045202 (2013).
P. Debye, Ann. Phys. Leipz. 39, 798 (1912).
H. Callen, Phys. Rev. 76, 1394 (1949).
E. Conwell and V. Weisskopf, Phys. Rev. 77, 388 (1950).
F.J. Blatt, Solid State Physics, Vol. 4, ed. F. Seitz and D. Turnbull (New York: Academic Press, 1957), p. 344.
D. Chattopadhyay and H. Queisser, Rev. Mod. Phys. 53, 745 (1981).
C. Herring, Phys. Rev. 95, 954 (1954).
P.G. Klemens, Proc. Phys. Soc. 68, 1113 (1955).
J.M. Ziman, Philos. Mag. 1, 191 (1956).
E. Steigmeier and B. Abeles, Phys. Rev. 136, A1149 (1964).
R. Berman, Thermal Conduction in Solids (Oxford: Clarendon Press, 1976), p. 30.
G. Leibfried and E. Schlomann, Nachrichten der Akademie der Wissenschaften in Gottingen, lia, Mathematisch-Physikalische Klasse, 71 (1954).
J.M. Ziman, Philos. Mag. 2, 292 (1956).
H.J. Goldsmid, Proc. Phys. Soc. 72, 17 (1958).
P. Klemens, Phys. Rev. 119, 507 (1960).
G. Slack and C. Glassbrenner, Phys. Rev. 120, 782 (1960).
B. Abeles, D. Beers, G. Cody, and J. Dismukes, Phys. Rev. 125, 44 (1962).
M. Holland, Phys. Rev. 134, A471 (1964).
G.T. Alekseeva, B.A. Efimova, L.M. AOstrovskaya, O.S. Serebryannikova, and M.I. Tsypin, Sov. Phys. Semicond. 4, 1122 (1971).
J.E. Parrott, Rev. Int. Ht. Temp. Refract. Fr. 16, 393 (1979).
P.G. Klemens, Thermal Conductivity and Lattice Vibrational Modes, Chapter 1, Solid State Physics, 7th ed. (New York: Academic Press, 1958), p. 41.
N.W. Ashcroft and N.D. Mermin, Solid State Physics (New York: Holt, Rinehart, and Winston, 1976), p. 323.
A.F. Ioffe, Semiconductor Thermoelement and Thermoelectric Cooling (London: Infosearch Limited, 1957), p. 52.
B. Huang, C. Lawrence, A. Gross, G.-S. Hwang, N. Ghafouri, S.-W. Lee, H. Kim, C.-P. Li, C. Uher, K. Najafi, and M. Kaviany, J. Appl. Phys. 104, 113710 (2008).
N. Satyala and D. Vashaee, J. Electron. Mater. 41, 1785 (2012).
J.-I. Tani and H. Kido, J. Alloys Compd. 466, 335 (2008).
C. Kittel, Introduction to Solid State Physics, 8th ed. (New York: Wiley, 2005), p. 21.
O. Madelung, Numerical Data and Functional Relationships in Science and Technology, Group III: Crystal and Solid Physics (Springer, Berlin, 1983), p. 276.
B. Abeles, Phys. Rev. 131, 1906 (1963).
H. Lyden, Phys. Rev. 135, A514 (1964).
H. Kohler, Phys. Stat. Sol. 73, 95 (1976).
X. He, H. Shen, W. Wang, Z. Wang, B. Zhang, and X. Li, J. Alloys Compd. 556, 86 (2013).
G.A. Slack and M.A. Hussain, J. Appl. Phys. 70, 2694 (1991).
M. Fischetti and S. Laux, Phys. Rev. B 48, 2244 (1993).
O.A. Pankratov and P.P. Povarov, Solid State Commun. 66, 847 (1988).
D.H. Parkinson and J.E. Quarrington, Proc. Phys. Soc. 67, 569 (1954).
R. Allgaier and W. Scanlon, Phys. Rev. 111, 1029 (1958).
R.S. Allgaier, J. Appl. Phys. 32, 2185 (1961).
W. Cochran, R.A. Cowley, G. Dolling, and M.M. Elcombe, Proc. R. Soc. Lond. 293, 433 (1966).
D.A. Wright, Metall. Rev. 15, 147 (1970).
Y. Tsang and M. Cohen, Phys. Rev. B 3, 1254 (1971).
A.J. Crocker and L.M. Rogers, Br. J. Appl. Phys. 18, 563 (1967).
G. Martinez, M. Schlüter, and M. Cohen, Phys. Rev. B 11, 660 (1975).
P. Boulet, M.J. Verstraete, J.P. Crocombette, M. Briki, and M.C. Record, Comput. Mater. Sci. 50, 847 (2011).
Y. Zhang, X. Ke, C. Chen, J. Yang, and P. Kent, Phys. Rev. B. 80, 024304 (2009).
Z. Tian, K. Esfarjani, J. Shiomi, A.S. Henry, and G. Chen, Appl. Phys. Lett. 99, 053122 (2011).
Z. Tian, J. Garg, K. Esfarjani, T. Shiga, J. Shiomi, and G. Chen, Phys. Rev. B 85, 184303 (2012).
B.-T. Wang and P. Zhang, Appl. Phys. Lett. 100, 082109 (2012).
D. Bilc, S. Mahanti, E. Quarez, K.-F. Hsu, R. Pcionek, and M. Kanatzidis, Phys. Rev. Lett. 93, 146403 (2004).
G. Martinez, M. Schlüter, and M. Cohen, Phys. Rev. B. 11, 651 (1975).
T. Shiga, J. Shiomi, J. Ma, O. Delaire, T. Radzynski, A. Lusakowski, K. Esfarjani, and G. Chen, Phys. Rev. B. 85, 155203 (2012).
E.F. Steigmeier, Appl. Phys. Lett. 3, 6 (1963).
H.J. Goldsmid and R.W. Douglas, Br. J. Appl. Phys. 5, 386 (1954).
T.C. Harman, B. Paris, S.E. Miller, and H.L. Goering, J. Phys. Chem. Solids 2, 181 (1957).
J.R. Drabble and C.H.L. Goodman, J. Phys. Chem. Solids 5, 142 (1958).
H. Kohler, Phys. Stat. Sol. 74, 591 (1976).
M.S. Park, J.-H. Song, J.E. Medvedeva, M. Kim, I.G. Kim, and A.J. Freeman, Phys. Rev. B 81, 155211 (2010).
J. Jenkins, J. Rayne, and R. Ure, Phys. Rev. B 5, 3171 (1972).
S.K. Mishra, S. Satpathy, and O. Jepsen, J. Phys. 9, 461 (1997).
P. Larson, S.D. Mahanti, and M.G. Kanatzidis, Phys. Rev. B 61, 8162 (2000).
J. Merkisz, P. Fuc, P. Lijewski, A. Ziolkowski, and K.T. Wojciechowski, J. Electron. Mater. 44, 1704 (2014).
H. Rauh, R. Geick, H. Kohler, N. Nucker, and N. Lehner, J. Phys. C 14, 2705 (1981).
D. Bessas, I. Sergueev, H.C. Wille, J. Perßon, D. Ebling, and R.P. Hermann, Phys. Rev. B 86, 224301 (2012).
J.D. Wasscher, W. Albers, and C. Haas, Solid State Electron. 6, 261 (1963).
K. Adouby, C. Perez-Vicente, and J.C. Jumas, Z. Kristallogr. 213, 343 (1998).
B.B. Nariya, A.K. Dasadia, M.K. Bhayani, A.J. Patel, and A.R. Jani, Chalcogenide Lett. 6, 549 (2009).
A. Banik and K. Biswas, J. Mater. Chem. A 2, 9620 (2014).
S. Sassi, C. Candolfi, J.B. Vaney, V. Ohorodniichuk, P. Masschelein, A. Dauscher, and B. Lenoir, Appl. Phys. Lett. 104, 212105 (2014).
Y.-M. Han, J. Zhao, M. Zhou, X.-X. Jiang, H.-Q. Leng, and L.-F. Li, J. Mater. Chem. A 3, 4555 (2015).
M. Au-Yang and M. Cohen, Phys. Rev. 178, 1279 (1969).
R. Car, G. Ciucci, and L. Quartapelle, Phys. Stat. Sol. (b) 86, 471 (1978).
L. Makinistian and E.A. Albanesi, Phys. Status Solidi 246, 183 (2009).
S. Chen, K. Cai, and W. Zhao, Phys. B 407, 4154 (2012).
Y. Sun, Z. Zhong, T. Shirakawa, C. Franchini, D. Li, Y. Li, S. Yunoki, and X.-Q. Chen, Phys. Rev. B 88, 235122 (2013).
J. Carrete, N. Mingo, and S. Curtarolo, Appl. Phys. Lett. 105, 101907 (2014).
J.E. Parrott, Proc. Phys. Soc. 81, 726 (1963).
A. Amith, Phys. Rev. 139, A1624 (1965).
N. Gaur, C. Bhandari, and G. Verma, Phys. Rev. 144, 628 (1966).
P. Koenig, D.W. Lynch, and G.C. Danielson, J. Phys. Chem. Solids 20, 122 (1961).
P. Lee, Phys. Rev. 135, A1110 (1964).
M. Au-Yang and M. Cohen, Phys. Rev. 178, 1358 (1969).
A.V. Krivosheeva, A.N. Kholod, V.L. Shaposhnikov, A.E. Krivosheev, and V.E. Borisenko, Semiconductors 36, 496 (2002).
J.J. Martin, J. Phys. Chem. Solids 33, 1139 (1972).
M. Akasaka, T. Iida, K. Nishio, and Y. Takanashi, Thin Solid Films 515, 8237 (2007).
H. Wang, H. Jin, W. Chu, and Y. Guo, J. Alloys Compd. 499, 68 (2010).
K. Kutorasiński, J. Tobola, and S. Kaprzyk, Phys. Rev. B 87, 195205 (2013).
X. Zhang, H. Liu, Q. Lu, J. Zhang, and F. Zhang, Appl. Phys. Lett. 103, 063901 (2013).
N. Farahi, M. VanZant, J. Zhao, J.S. Tse, S. Prabhudev, G.A. Botton, J.R. Salvador, F. Borondics, Z. Liu, and H. Kleinke, Dalton Trans. 43, 14983 (2014).
V. Zaitsev, M. Fedorov, E. Gurieva, I. Eremin, P. Konstantinov, A. Samunin, and M. Vedernikov, Phys. Rev. B 74, 045207 (2006).
R. Morris, R. Redin, and G. Danielson, Phys. Rev. 109, 1909 (1958).
B.C. Gerstein, J. Chem. Phys. 47, 2109 (1967).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Lee, H. A Theoretical Model of Thermoelectric Transport Properties for Electrons and Phonons. J. Electron. Mater. 45, 1115–1141 (2016). https://doi.org/10.1007/s11664-015-4245-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-015-4245-z