Abstract
This study investigates the structural, electronic, and thermoelectric properties of three Double Half-Heusler (DHH) compounds: Hf2FeNiSb2, Nb2Co2GaSb, and ScNbCo2Sb2, using the full-potential linearized augmented plane wave (FP-LAPW) approach based on density functional theory (DFT) and implemented in the Wien2k software. In this analysis, we have used the GGA-PBE approximation for treating the exchange-correlation potential and the TB-mBJ-GGA approximation to enhance the energy band gaps, aiming to align them more closely with the experimental values. According to our research results, we can say that these compounds exhibit stability in the non-magnetic phase and exhibit no total magnetic moment. The determined band gap values for these compounds indicate their semiconducting nature, with indirect gap values of 0.42, 0.55, and 0.67 eV for Hf2FeNiSb2, Nb2Co2GaSb, and ScNbCo2Sb2, respectively. These values are determined using the TB-mBJ-GGA approximation, which is recommended for improving energy gap values and approaching experimental values. Moreover, these compounds demonstrate remarkable figure of merit (ZT) values approaching unity, indicating their potential as promising materials for thermoelectric applications. Specifically, the thermoelectric properties of Hf2FeNiSb2 and ScNbCo2Sb2 improve at low temperatures (0–100K), while Nb2Co2GaSb displays the best thermoelectric efficiency in the temperature range of 500–800K.
Similar content being viewed by others
References
Y Nakajima et al Sci. Adv. 1 e1500242 (2015)
F Tafti et al PPhys. Rev. B 87 184504 (2013)
P Mondal et al Phys. C: Supercond. Appl. 603 1354142 (2022)
S-Y Lin et al Phys. Rev. B 91 094107 (2015)
B Yan and A de Visser MRS Bull. 39 859 (2014)
J Liu, G Cao, Z Zhou and H Liu J. Phys.: Condens. Matter 33 325501 (2021)
A Fert Rev. Mod. Phys. 80 1517 (2008)
A. Zitouni et al. JETP Lett. 112, (2020)
T Kubota, Z Wen and K Takanashi J. Magn. Magn. Mater. 492 165667 (2019)
S Mesbah et al Solid State Commun. 328 114238 (2021)
T Zhu, C Fu, H Xie, Y Liu and X Zhao Adv. Energy Mater. 5 1500588 (2015)
G Remil et al Solid State Commun. 336 114422 (2021)
R Bentata et al J. Comput. Electron. 20 1072 (2021)
A Boucherdoud et al J. Mol. Model. 29 5 164 (2023)
H Prakash, N Chandra and R Prakash Mol. Opt. Phys. 40 1613 (2007)
C Uher, J Yang, S Hu, D Morelli and G Meisner Phys. Rev. B 59 8615 (1999)
M Wood, U Aydemir, S Ohno and G J Snyder J. Mater. Chem. A 6 9437 (2018)
G Tan et al ACS Energy Lett. 3 705 (2018)
A Bouadi et al Phys. Scripta 97 105710 (2022)
Z Zhu et al Nat. Commun. 9 1 (2018)
E S Toberer, A Zevalkink and G J Snyder J. Mater. Chem. 21 15843 (2011)
F Casper, T Graf, S Chadov, B Balke and C Felser Semicond. Sci. Technol. 27 063001 (2012)
P Qiu, X Huang, X Chen and L Chen J. Appl. Phys. 106 103703 (2009)
S Chen and Z Ren Mater. Today 16 387 (2013)
E Alleno Metals 8 864 (2018)
S Anand, M Wood, Y Xia, C Wolverton and G J Snyder Joule 3 1226 (2019)
P Hohenberg and W Kohn Phys. Rev. 136 B864 (1964)
P. Blaha, K. Schwarz, G. K. Madsen, D. Kvasnicka, J. Luitz, wien2k. An augmented plane wave+ local orbitals program for calculating crystal properties 60, 1 (2001)
J P Perdew, K Burke and M Ernzerhof Phys. Rev. Lett. 77 3865 (1996)
F Tran and P Blaha Phys. Rev. Lett. 102 226401 (2009)
F Tran, P Blaha and K Schwarz J. Phys.: Condens. Matter 19 196208 (2007)
G K Madsen and D J Singh Comput. Phys. Commun. 175 67 (2006)
A Hassan et al J. Mol. Struct. 1274 134484 (2023)
H Yu et al Appl. Catal. B: Environ. 284 119709 (2021)
R Ullah et al Int. J. Energy Res. 45 8711 (2021)
S Tabassam et al J. Mol. Graph. Model. 104 107841 (2021)
R Singla et al J. Alloys Comp. 859 157776 (2021)
D.Hoat et al. Indian J. Phys., 1 (2021)
M Husain et al Eur. Phys. J. Plus 136 624 (2021)
F D Murnaghan Proc. Natl. Acad. Sci. 30 244 (1944)
S Sakurada and N Shutoh Appl. Phys. Lett. 86 082105 (2005)
T Zhu et al Adv. Mater. 29 1605884 (2017)
B. Bouadjemi et al., in Spin.10 2050010 (World Scientific, 2020)
W G Zeier et al Nat. Rev. Mater. 1 1 (2016)
Y.B.Idriss et al. Revista Mexicana de Física 69, 051006 (2023)
M Matougui et al Chin. J. Phys. 57 195 (2019)
C Fu et al Nat. Commun. 6 8144 (2015)
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Mekhtiche, M., Matougui, M., Houari, M. et al. Predictive study of the new double Half-Heusler compounds Hf2FeNiSb2, Nb2Co2GaSb and ScNbCo2Sb2, promising candidates for thermoelectric applications. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03091-w
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s12648-024-03091-w