Abstract
ZnO-based oxides are promising for thermoelectric energy generation at elevated temperatures. We study electrical transport properties of Ni-doped ZnO applying the density functional theory, indicating increase of the electrical conductivity (σ) and decrease of the Seebeck coefficient (S) due to Ni-doping, in full accordance with experimental results. We calculate the temperature-dependent σ and S applying the Boltzmann transport theory, approximating the electron relaxation time, τe. Good agreement with experimental data is obtained considering both temperature and energy dependence of τe. This yields explicit expressions for τe and provides us with powerful predictive tool assessing electronic transport in ZnO.
Similar content being viewed by others
References
T.M. Tritt and M. Subramanian: Thermoelectric materials, phenomena, and applications: a bird’s eye view. MRS Bull. 31, 188–229 (2006)
A.D. Lalonde, Y. Pei, H. Wang, and G.J. Snyder: Lead telluride alloy thermoelectrics the opportunity to use solid-state thermoelectrics for waste heat. Mater. Today 14, 526–532 (2011).
W. Liu, J. Hu, S. Zhang, M. Deng, and C. Han: New trends, strategies and opportunities in thermoelectric materials: a perspective. Mater. Today Phys. 1, 50–60 (2017).
K. Koumoto, R. Funahashi, E. Guilmeau, Y. Miyazaki, A. Weidenkaff, Y. Wang, and C. Wan: Thermoelectric ceramics for energy harvesting. J. Am. Ceram. Soc. 96, 1–23 (2013).
K. Koumoto, Y. Wang, R. Zhang, A. Kosuga, and R. Funahashi: Oxide thermoelectric materials: a nanostructuring approach. Annu. Rev. Mater. Res. 40, 363–394 (2010).
I. Terasaki, Y. Sasago, and K. Uchinokura: Large thermoelectric power in NaCo2O4 single crystals. Phys. Rev. B 56, R12685–R12687 (1997).
J. He, Y. Liu, and R. Funahashi: Oxide thermoelectrics: the challenges, progress, and outlook. J. Mater. Res. 26, 1762–1772 (2011).
A. Masset, C. Michel, A. Maignan, M. Hervieu, O. Toulemonde, F. Studer, B. Raveau, and J. Hejtmanek: Misfit-layered cobaltite with an anisotropic giant magnetoresistance: Ca3Co4O9. Phys. Rev. B 62, 166–175 (2000).
Y. Amouyal: On the role of lanthanum substitution defects in reducing lattice thermal conductivity of the AgSbTe2 (P4/mmm) thermoelectric compound for energy conversion applications. Comput. Mater. Sci. 78, 98–103 (2013).
T. Mori: Novel principles and nanostructuring methods for enhanced thermoelectrics. Small 13, 1702013 (2017).
B.-L. Huang and M. Kaviany: Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride. Phys. Rev. B 77, 1–19 (2008).
R.M. Martin: Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, UK, 2004).
B. Wiendlocha, K. Kutorasinski, S. Kaprzyk, and J. Tobola: Scripta materialia recent progress in calculations of electronic and transport properties of disordered thermoelectric materials. Scr. Mater. 111, 33–38 (2016).
M.K. Yaakob, N.H. Hussin, M.F.M. Taib, T.I.T. Kudin, O.H. Hassan, A.M.M. Ali, and M.Z.A. Yahya: First principles LDA + U calculations for ZnO materials. Integr. Ferroelectr. 155, 15–22 (2014).
H. Takaki, K. Kobayashi, M. Shimono, N. Kobayashi, K. Hirose, N. Tsujii, and T. Mori: First-principles calculations of Seebeck coefficients in a magnetic. Appl. Phys. Lett. 110, 72107 (2017).
N. Tsujii and T. Mori: High thermoelectric power factor in a carrier-doped magnetic semiconductor CuFeS_2. Appl. Phys. Express 6, 43001 (2013)
V. Iv, E. Janz, A. Gali, and I.A. Abrikosov: Theoretical unification of hybrid-DFT and DFT + U methods for the treatment of localized orbitals. Phys. Rev. B 35146, 1–13 (2014).
I. Koresh and Y. Amouyal: Effects of microstructure evolution on transport properties of thermoelectric nickel-doped zinc oxide. J. Eur. Ceram. Soc. 37, 3541–3550 (2017)
Ü Özgür, Y.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Doğan, V. Avrutin, S. Cho, and H. Morkoç: A comprehensive review of ZnO materials and devices. J. Appl. Phys. 98, 41301 (2005).
M. Ohtaki and K. Araki: High thermoelectric performance of dually doped ZnO ceramics. J. Electron. Mater. 38, 1234–1238 (2009).
H. Colder, E. Guilmeau, C. Harnois, S. Marinel, R. Retoux, and E. Savary: Preparation of Ni-doped ZnO ceramics for thermoelectric applications. J. Eur. Ceram. Soc. 31, 2957–2963 (2011).
G.K.H. Madsen and D.J. Singh: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006).
G. Kresse: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
A. Janotti and C.G. Walle, Van De, Fundamentals of zinc oxide as a semiconductor. Rep. Prog. Phys. 72, 126501 (2009).
A. Azmin, M. Syafiq, M. Kamil, M. Fariz, and M. Taib: First-principles calculation on electronic properties of zinc oxide by zinc—air system. J. King Saud Univ. Eng. Sci. 29, 278–283 (2015).
A.S. Mohammadi: Density functional approach to study electronic structure of ZnO single crystal. World Appl. Sci. J. 14, 1530–1536 (2011).
U. Von Barth and L. Hedin: A local exchange-correlation potential for the spin polarized case. J. Phys. C, Solid State Phys. 5, 1629–1642 (2001).
J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Heyd, G.E. Scuseria, and M. Ernzerhof: Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207 (2003).
B. Himmetoglu, A. Floris, S. De Gironcoli, and M. Cococcioni: Hubbard-corrected DFT energy functionals: the LDA + U description of correlated systems. Int. J. Quantum Chem. 114, 14 (2014).
D.B. Wallace: An introduction to Hellmann-Feynman theory. Masters Thesis, University of Central Florida, Orlando, Florida, 2005
A. Baranovskiy and Y. Amouyal: Dependence of electrical transport properties of CaO(CaMnO3)m (m = 1, 2, 3, ∞) thermoelectric oxides on lattice periodicity. J. Appl. Phys. 121, 65103 (2017).
E. Joseph and Y. Amouyal: Enhancing thermoelectric performance of PbTe-based compounds by substituting elements: a first principles study. J. Electron. Mater. 44, 1460–1468 (2015).
E. Joseph and Y. Amouyal: Towards a predictive route for selection of doping elements for the thermoelectric compound PbTe from first-principles. J. Appl. Phys. 117, 175102 (2015).
P.B. Allen and N. Trivedi: Hall coefficient of cubic metals. Phys. Rev. B 45, 886–890 (1992)
B. Allen, E. Pickett, and H. Krakauer: Anisotropic normal-state transport properties predicted and analyzed for high-T, oxide superconductors. Phys. Rev. B 37, 7482–7490 (1987).
F.P. Zhang, Q.M. Lu, X. Zhang, and J.X. Zhang: Electrical transport properties of CaMnO3 thermoelectric compound: a theoretical study. J. Phys. Chem. Solids 74, 1859–1864 (2013).
Y. Wang, X. Chen, T. Cui, Y. Niu, Y. Wang, M. Wang, Y. Ma, and G. Zou: Enhanced thermoelectric performance of PbTe within the orthorhombic Pnma phase. Phys. Rev. B 76, 155127 (2007).
K. Seeger: Semiconductor Physics Advanced Texts in Physics (Springer-Verlag Heidelberg GmbH, Berlin 2004).
S. Hao, F. Shi, V. Dravid, M. Kanatzidis, and C. Wolverton: Computational prediction of high thermoelectric performance in hole doped layered GeSe. Chem. Mater. 28, 3218–3226 (2016).
G. Bouzerar, S. Thébaud, C. Adessi, R. Debord, M. Apreutesei, R. Bachelet, and S. Pailhès: Unified modelling of the thermoelectric properties in SrTiO3. arXiv:1702.02751 [cond-mat.mtrl-sci]. 1–5 (2017).
D. Brida, C. Gadermaier, D. Polli, V.V. Kabanov, D. Mihailovic, and G. Cerullo: Electron relaxation in metals and high-Tc superconductors on the 10-fs timescale. In Ultrafast Phenomena in Semiconductors and Nanostructure Materials XV, K.-T. Tsen, J.-J. Song, M. Betz and A.Y. Elezzabi eds.; 2011; pp. 1–7.
K.H. Bennemann: Ultrafast dynamics in solids. J. Phys. Condens. Matter 16, R995–R1056 (2004).
F. Ahmed and N. Tsujii: Thermoelectric properties of CuGa1−xMnxTe2: power factor enhancement by incorporation of magnetic ions. J. Mater. Chem. A 5, 7545–7554 (2017).
A.U. Khan, R. Al, R. Al, A. Pakdel, J. Vaney, B. Fontaine, S. Mitani, and T. Mori: Sb doping of metallic CuCr2S4 as a route to highly improved thermoelectric properties. Chem. Mater. 29, 2988 (2017).
H. Takaki, K. Kobayashi, M. Shimono, N. Kobayashi, K. Hirose, N. Tsujii, and T. Mori: Thermoelectric properties of a magnetic semiconductor CuFeS2. Mater. Today Phys. J. 3, 85–92 (2017).
A. Kowalczyk, M. Falkowski, and T. Toliński: Thermal conductivity and Lorenz number of the Ce1−xLaxNiAl4 Kondo alloys. Solid State Commun. 193, 26–29 (2014).
Acknowledgments
This study is carried out with generous support from the Ministry of Immigrant Absorption—Israel. Partial support from the Israeli Ministry of Energy as well as the Grand Technion Energy Program (GTEP) is acknowledged. The authors are grateful to Prof. Igor Abrikosov of Linköping University, Sweden, and the National University of Science and Technology (MISIS), Russia, for helpful discussions.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Baranovskiy, A., Koresh, I. & Amouyal, Y. Tuning transport properties of nickel-doped zinc oxide for thermoelectric applications. MRS Communications 8, 858–864 (2018). https://doi.org/10.1557/mrc.2018.96
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1557/mrc.2018.96