ELECTRICAL AND THERMOELECTRIC PROPERTIES OF THE MINERALS HAUSMANNITE (Mn₃O₄), ALABANDITE (MnS), AND PENTLANDITE ((Fe,Ni)₉S₈)
In this study, the electrical and thermoelectric properties of the minerals hausmannite (Mn₃O₄), alabandite (MnS), and pentlandite
((Fe,Ni)₉S₈) were investigated comprehensively using density functional theory with correlation correction U (DFT+U), the
Boltzmann transport equation, and the experimental Van der Pau method. The results indicate that in hausmannite and alabandite,
the Seebeck coefficient S(T) monotonically decreases with increasing temperature, whereas the σ/τ(T) value increases significantly
with temperature, which is attributed to their p-type semiconductor nature. In pentlandite, S(T) increases linearly in accordance
with Mott’s formula, while σ/τ(T) decreases with rising temperature, exhibiting metallic behavior, which is also confirmed by
experimental observations.
1. Hasan S, San S, Baral K, Li N, Rulis P, Ching WY. First-Principles Calculations of Thermoelectric Transport Properties of
Quaternary and Ternary Bulk Chalcogenide Crystals. Materials 2022;15:2843. https://doi.org/10.3390/ma15082843
2. Khan SA, Azam S. Electronic structure and thermoelectric properties of PbS1-xTex alloys: Ab initio study. Superlattices
Microstruct 2018;124:248–256. https://doi.org/10.1016/j.spmi.2018.04.031
3. Rull-Bravo M, Moure A, Fernández JF, Martín-González M. Skutterudites as thermoelectric materials: revisited. RSC Adv
2015;5:41653–41667. https://doi.org/10.1039/c5ra03942h
4. Tan G, Zhao L, Kanatzidis MG. Rationally designing High-Performance bulk Thermoelectric Materials. Chem Rev
2016;116:12123–12149. https://doi.org/10.1021/acs.chemrev.6b00255
5. Pichanusakorn P, Kuang YJ, Patel C, Tu CW, Bandaru PR. Feasibility of enhancing the thermoelectric power factor in
GaNxAs1−x. Phys Rev B 2012;86:085314. https://doi.org/10.1103/physrevb.86.085314
6. Ouardi S, Fecher GH, Felser C, Schwall M, Naghavi SS, Gloskovskii A, Kobayashi K. Electronic structure and optical,
mechanical, and transport properties of CoTiSb. Phys Rev B 2012;86:045116. https://doi.org/10.1103/physrevb.86.045116
7. Owais M, Luo X, Huang B, Yang Y, Rehman M, Mushtaq RT. Enhancing Thermoelectric Performance of Mg3Sb2 Through
Substitutional Doping. Energies 2024;17:5358. https://doi.org/10.3390/en17215358
8. Ismail B, Ahmed W. Thermoelectric power generation using Waste-Heat energy as an alternative green technology. Recent
Pat Electr Eng 2009;2:27–39. https://doi.org/10.2174/1874476110902010027
9. Biswas K, He J, Blum I, et al. High-performance bulk thermoelectrics with all-scale hierarchical architectures. Nature
2012;489:414–418. https://doi.org/10.1038/nature11439
10. Wang D, He W, Chang C, Wang G, Wang J, Zhao L. Thermoelectric transport properties of rock-salt SnSe: first-principles
investigation. J Mater Chem C 2018;6:12016–12022. https://doi.org/10.1039/c8tc01314d
11. Scherrer H, Rowe D, Kajikawa T, Matsubara K, Issi J, Goldsmid HJ, Morgunov IV. Thermoelectrics Handbook. 2010.
https://doi.org/10.1201/9781420038903
12. Kraemer D, Poudel B, Feng H, Caylor JC, Yu B, Yan X, Chen G. High-performance flat-panel solar thermoelectric generators
with high thermal concentration. Nat Mater 2011;10:532–538. https://doi.org/10.1038/nmat3013
13. Naghavi SS, He J, Xia Y, Wolverton C. Pd2Se3 Monolayer: A Promising 2D Thermoelectric Material with Ultralow Lattice
Thermal Conductivity and High Power Factor. arXiv 2018. https://doi.org/10.48550/arxiv.1804.06756
14. Ziman J. Principles of the Theory of Solids. 2nd ed. Cambridge: Cambridge University Press; 1972.
15. Nag BR. Electron Transport in Compound Semiconductors. Springer; 1980.
16. Ricci F, Chen W, Aydemir U, et al. An ab initio electronic transport database for inorganic materials. Sci Data 2017;4:170085.
17. Sparks TD. Oxide Thermoelectrics: The Role of Crystal Structure on Thermopower in Strongly Correlated Spinels. Ph.D.
dissertation, Harvard Univ.; 2012.
18. Çayir Taşdemirci T. Synthesis of MnS thin film: investigation of thickness-dependent physical properties. Indian J Phys
2025;99:3247–3254.
19. Kuvandikov O, Shodiev Z, Imomnazarov D, Akhtamov J. Experimental and DFT Study of Magnetic and Electrical Properties
of the Mineral Pentlandite. AIP Conf Proc 2025;3377:050009. https://doi.org/10.1063/5.0299544
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