Ab Initio Investigation of Structural, Electronic, and Thermoelectric Properties of ScPdBi Half-Heusler Alloy
DOI:
https://doi.org/10.32628/IJSRSET2512522Keywords:
Half-Heusler alloys, Density functional theory, Electronic properties, Thermoelectric propertiesAbstract
Half-Heusler alloys have become an interesting research field due to their novel properties. The structural, electronic, dynamical stability, and thermoelectric properties of ScPdBi Half-Heusler alloy were studied using density functional theory. The calculated lattice constant of ScPdBi is in good agreement with theoretical and experimental work. The calculated formation energy reveals that ScPdBi is thermodynamically stable. The band structure shows semiconductor behavior with a direct band gap of 0.15 eV at the Gamma high symmetry point. The scandium atom (Sc) shows the major contribution to the density of states in the conduction band. The absence of negative vibrational modes in the phonon band structure is an indication of the mechanical stability of ScPdBi alloy. The transport properties were studied under different temperatures, where the Seebeck coefficient reaches -373 µV/K (322 µV/K) for p-type (n-type) at 300K, and a high power factor of 11.342×1011 Wm-1K-2s-1 is obtained at 1200K. Based on our results, the ScPdBi half-Heusler alloy is a stable semiconductor material with appropriate thermoelectric properties.
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A. Page, P. F. P. Poudeu, and C. Uher, “A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties,” Journal of Materiomics, vol. 2, no. 2, pp. 104–113, Jun. 2016, doi: 10.1016/j.jmat.2016.04.006. DOI: https://doi.org/10.1016/j.jmat.2016.04.006
F. Casper, T. Graf, S. Chadov, B. Balke, and C. Felser, “Half-Heusler compounds: novel materials for energy and spintronic applications,” Semicond. Sci. Technol., vol. 27, no. 6, p. 063001, Jun. 2012, doi: 10.1088/0268-1242/27/6/063001. DOI: https://doi.org/10.1088/0268-1242/27/6/063001
Y. Sakuraba et al., “Giant tunneling magnetoresistance in Co2MnSi∕Al–O∕Co2MnSi magnetic tunnel junctions,” Applied Physics Letters, vol. 88, no. 19, p. 192508, May 2006, doi: 10.1063/1.2202724. DOI: https://doi.org/10.1063/1.2202724
G. S. Nolas, J. Poon, and M. Kanatzidis, “Recent Developments in Bulk Thermoelectric Materials,” MRS Bull., vol. 31, no. 3, pp. 199–205, Mar. 2006, doi: 10.1557/mrs2006.45. DOI: https://doi.org/10.1557/mrs2006.45
V. Vikram, J. Kangsabanik, E. Enamullah, and A. Alam, “Bismuth based half-Heusler alloys with giant thermoelectric figures of merit,” Journal of Materials Chemistry A, vol. 5, no. 13, pp. 6131–6139, 2017, doi: 10.1039/C7TA00920H. DOI: https://doi.org/10.1039/C7TA00920H
H. Zhu et al., “Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance,” Nature Communications, vol. 10, no. 1, p. 270, Dec. 2019, doi: 10.1038/s41467-018-08223-5. DOI: https://doi.org/10.1038/s41467-018-08223-5
J. Zhang et al., “Weak antilocalization effect and high-pressure transport properties of ScPdBi single crystal,” Applied Physics Letters, vol. 115, no. 17, p. 172407, Oct. 2019, doi: 10.1063/1.5123349. DOI: https://doi.org/10.1063/1.5123349
S. Chadov, X. Qi, J. Kübler, G. H. Fecher, C. Felser, and S. C. Zhang, “Tunable multifunctional topological insulators in ternary Heusler compounds,” Nature Mater, vol. 9, no. 7, pp. 541–545, Jul. 2010, doi: 10.1038/nmat2770. DOI: https://doi.org/10.1038/nmat2770
W. Feng, D. Xiao, Y. Zhang, and Y. Yao, “Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional,” Phys. Rev. B, vol. 82, no. 23, p. 235121, Dec. 2010, doi: 10.1103/PhysRevB.82.235121. DOI: https://doi.org/10.1103/PhysRevB.82.235121
P. E. Blöchl, “Projector augmented-wave method,” Physical Review B, vol. 50, no. 24, pp. 17953–17979, Dec. 1994, doi: 10.1103/PhysRevB.50.17953. DOI: https://doi.org/10.1103/PhysRevB.50.17953
G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Physical Review B, vol. 59, no. 3, pp. 1758–1775, Jan. 1999, doi: 10.1103/PhysRevB.59.1758. DOI: https://doi.org/10.1103/PhysRevB.59.1758
J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, vol. 77, no. 18, pp. 3865–3868, Oct. 1996, doi: 10.1103/PhysRevLett.77.3865. DOI: https://doi.org/10.1103/PhysRevLett.77.3865
G. K. H. Madsen and D. J. Singh, “BoltzTraP. A code for calculating band-structure dependent quantities,” Computer Physics Communications, vol. 175, no. 1, pp. 67–71, Jul. 2006, doi: 10.1016/j.cpc.2006.03.007. DOI: https://doi.org/10.1016/j.cpc.2006.03.007
M. Narimani and Z. Nourbakhsh, “Topological band order, structural, electronic and optical properties of XPdBi (X = Lu, Sc) compounds,” Mod. Phys. Lett. B, vol. 30, no. 14, p. 1650159, May 2016, doi: 10.1142/S0217984916501591. DOI: https://doi.org/10.1142/S0217984916501591
S. D. Ramarao, A. Pawbake, A. K. Singh, M. Núñez-Regueiro, M.-A. Méasson, and S. C. Peter, “Electrical transport properties of half-heusler ScPdBi single crystals under extreme conditions,” Journal of Alloys and Compounds, vol. 848, p. 156632, Dec. 2020, doi: 10.1016/j.jallcom.2020.156632. DOI: https://doi.org/10.1016/j.jallcom.2020.156632
M. Maldovan, “Phonon wave interference and thermal bandgap materials,” Nature Mater, vol. 14, no. 7, pp. 667–674, Jul. 2015, doi: 10.1038/nmat4308. DOI: https://doi.org/10.1038/nmat4308
T. M. Bhat and D. C. Gupta, “First-principles study of high spin-polarization and thermoelectric efficiency of ferromagnetic CoFeCrAs quaternary Heusler alloy,” Journal of Magnetism and Magnetic Materials, vol. 449, pp. 493–499, Mar. 2018, doi: 10.1016/j.jmmm.2017.10.081. DOI: https://doi.org/10.1016/j.jmmm.2017.10.081
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