Abstract
The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew–Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke–Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.
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H. Ohta, K. Sugiura, and K. Koumoto, Inorg. Chem. 47, 8429 (2008).
K. Biswas, J. He, I.D. Blum, C.I. Wu, T.P. Hogan, D.N. Seidman, V.P. Dravid, and M.G. Kanatzidis, Nature 489, 414 (2012).
H.J. Goldsmid and R.W. Douglas, Br. J. Appl. Phys. 5, 386 (1954).
T.M. Tritt, Annu. Rev. Mater. Res. 41, 433 (2011).
S. Walia, R. Weber, S. Balendhran, D. Yao, J.T. Abrahamson, S. Zhuiykov, M. Bhaskaran, S. Sriram, M.S. Strano, and K. Kalantar-zadeh, Chem. Commun. 48, 7462 (2012).
H. Hohl, A.P. Ramirez, C. Goldmann, G. Ernst, B. Wlfing, and E. Bucher, J. Phys.: Condens. Matter 11, 1697 (1999).
G.S. Nolas, J. Poon, and M. Kanatzidis, MRS Bull. 31, 199 (2006).
C. Yu, T.-J. Zhu, R.-Z. Shi, Y. Zhang, X.-B. Zhao, and J. He, Acta Mater. 57, 2757 (2009).
G. Li, K. Kurosaki, Y. Ohishi, H. Muta, and S. Yamanaka, Jpn. J. Appl. Phys. 52, 041804 (2013).
S. Populoh, M.H. Aguirre, O.C. Brunko, K. Galazka, Y. Lu, and A. Weidenkaff, Scripta Mater. 66, 1073 (2012).
G. Joshi, X. Yan, H. Wang, W. Li, G. Chen, and Z. Ren, Adv. Energy Mater. 1, 643 (2011).
C. Uher, J. Yang, S. Hu, D.T. Morelli, and G.P. Meisner, Phys. Rev. B. 59, 8615 (1999).
W. Xie, A. Weidenkaff, X. Tang, Q. Zhang, J. Poon, and T.M. Tritt, Nanomaterials 2, 379 (2012).
C.G. Fu, H.H. Xie, Y.T. Liu, T.J. Zhu, J. Xie, and X.B. Zhao, Intermetallics 32, 39 (2013).
P. Qiu, J. Yang, X. Huang, X. Chen, and L. Chen, Appl. Phys. Lett. 96, 152105 (2010).
G.K.H. Madsen, J. Am. Chem. Soc. 128, 12140 (2006).
G. Ding, G.Y. Gao, L. Yu, Y. Ni, and K. Yao, J. Appl. Phys. 119, 025105 (2016).
J.M. Mena, H.G. Schoberth, T. Gruhn, and H. Emmerich, J. Alloys Compd. 650, 728 (2015).
J. Yang, Z.G. Mei, L. Xi, W. Zhang, and L.D. Chen, Proceedings of International Symposium on EcoTopia Science ISETS’07 (2007), pp. 52–57.
Y. Benallou, K. Amara, B. Doumi, O. Arbouche, M. Zemouli, B. Bekki, and A. Mokaddem, J. Comput. Electron. 016, 1 (2016).
G. Wang and D. Wang, J. Alloys Compd. 682, 375 (2016).
K. Manoj and B. Yadav, J. Alloys Compd. 622, 388 (2015).
G. Ding, G.Y. Gao, and K.L. Yao, J. Appl. Phys. 47, 385305 (2014).
J. Oestreich and U. Probst, Twenty-First International Conference on Thermoelectrics Proceedings ICT’02. (2002), pp. 135–138.
F. Kong, Y. Hu, H. Hou, Y. Liu, B. Wang, and L. Wang, J. Solid State Chem. 196, 511 (2012).
M. Onoue, F. Ishii, and T. Oguchi, J. Phys. Soc. Jpn. 77, 054706 (2008).
K. Benchrif, A. Yakoubi, N. Della, O.M. Abid, H. Khachai, R. Ahmed, R. Khenata, S.B. Omran, S.K. Gupta, and G. Murttaza, J. Electron. Mater. 45, 3479 (2016).
O.M. Abid, S. Menouer, A. Yakoubi, H. Khachai, S. Bin Omran, G. Murtaza, D. Prakash, R. Khenata, and K.D. Verma, Superlattices Microstruct. 93, 171 (2016).
T. Djaafri, A. Djaafri, A. Elias, G. Murtaza, R. Khenata, R. Ahmed, S. Bin Omran, and D. Rached, Chin. Phys. B 23, 087103 (2014).
R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T.O.L. Sunde, D. Chon, K.R. Poeppelmeier, and A. Zunger, Nat. Chem. 7, 308 (2015).
J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
M.E. Shatsalaa, M. Magetoa, G. Manyalia, and M. Mghendib, Energy Procedia 93, 191 (2016).
W. Kohn and L.J. Sham, Phys. Rev. 140, 1133 (1965).
E. Sjöstedt, L. Nordström, and D.J. Singh, Solid State Commun. 114, 15 (2000).
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna: Vienna University of Technology, 2001).
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).
F. Tran, P. Blaha, M. Betzinger, and S. Blügel, Phys. Rev. Lett. 102, 226401 (2009).
H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
J.D. Pack and H.J. Monkhorst, Phys. Rev. 16, 1748 (1977).
G.K.H. Madsen and D.J. Singh, Phys. Commun. 175, 67 (2006).
F.D. Murnaghan, Proc. Nat. Acad. Sci. USA 30, 244 (1944).
Y. Le Page and P. Saxe, Phys. Rev. B. 65, 104104 (2002).
M. Jamal, S. Jalali Asadabadi, I. Ahmad, and H.A. Rahnamaye Aliabad, Comput. Mater. Sci. 95, 592 (2014).
S.Q. Wang and H.Q. Ye, Phys. Stat. Sol. (b) 240, 45 (2003).
B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, J. Harris, and P.C. Schmidt, Intermetallics 11, 23 (2003).
A. Maachou, H. Aboura, B. Amrani, R. Khenata, S. Bin Omran, and D. Varshney, Comput. Mater. Sci. 50, 3123 (2011).
M. Hachemaoui, R. Khenata, A. Bouhemadou, A.H. Reshak, D. Rached, and F. Semari, Curr. Opin. Solid State Mater. Sci. 13, 105 (2009).
A. Bouhemadou and R. Khenata, Phys. Lett. A 362, 476 (2007).
M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford: Oxford Clarendon Press, 1956), pp. 120–156.
P. Ravindran, L. Fast, P. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998).
S.F. Pugh, Philos. Mag. 45, 823 (1954).
H.A.R. Aliabad, M. Ghazanfari, I. Ahmad, and M.A. Saeed, Comput. Mater. Sci. 65, 509 (2012).
J.H. Lee, J. Wu, and J.C. Grossman, Phys. Rev. Lett. 104, 016602 (2010).
O. Rabin, L. Yu-Ming, and M.S. Dresselhaus, Appl. Phys. Lett. 79, 81 (2001).
T. Takeuchi, Mater. Trans. 50, 2359 (2009).
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Chibani, S., Arbouche, O., Zemouli, M. et al. Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb). J. Electron. Mater. 47, 196–204 (2018). https://doi.org/10.1007/s11664-017-5761-9
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DOI: https://doi.org/10.1007/s11664-017-5761-9