Features of the Generation of Energy States in the Lu1 – xVxNiSb Semiconductor
DOI:
https://doi.org/10.15407/ujpe68.4.274Keywords:
Fermi level, electronic structure, electrical resistivity, thermopower coefficientAbstract
A comprehensive study of the crystal and electronic structures, thermodynamic, kinetic, energy, and magnetic properties of the Lu1−xVxNiSb semiconductor (x = 0÷0.10) has revealed the possibility for impurity V atoms to simultaneously occupy different crystallographic positions. At the same time, defects of the acceptor or donor nature are generated in the crystal structure of the Lu1−xVxNiSb solid solution, and the corresponding energy states appear in the band gap ϵg. The concentration ratio of donor-acceptor states determines the position of the Fermi level ϵF and the mechanisms of electrical conductivity of Lu1−xVxNiSb. The results of the modeling of thermodynamic and transport properties of the semiconductor are consistent with experimental data. Understanding the mechanism of energy state generation in the semiconductor Lu1−xVxNiSb allows the modeling and production of new thermoelectric materials with a high efficiency of converting the thermal energy into the electrical one.
References
K. Hartjes, W. Jeitschko. Crystal structure and magnetichyt56 properties of the lanthanoid nickel antimonides LnNiSb (Ln = La-Nd, Sm, Gd-Tm, Lu). J. Alloys Compd. 226, 81 (1995).
https://doi.org/10.1016/0925-8388(95)01573-6
L.I. Anatychuk. Thermoelements and Thermoelectric Devices. Reference Book (Naukova dumka, 1979) [in Russian].
I. Karla, J. Pierre, R.V. Skolozdra. Physical properties and giant magnetoresistance in RNiSb compounds. J. Alloys Compd. 265, 42 (1998).
https://doi.org/10.1016/S0925-8388(97)00419-2
V.V. Romaka, L. Romaka, A. Horyn, P. Rogl, Yu. Stadnyk, N. Melnychenko, M. Orlovskyy, V. Krayovskyy. Peculiarities of thermoelectric half-Heusler phase formation in Gd-Ni-Sb and Lu-Ni-Sb ternary systems. J. Solid State Chem. 239, 145 (2016).
https://doi.org/10.1016/j.jssc.2016.04.029
K. Ciesielski, K. Synoradzki, I. Wolanska, P. Stachowiak, L. Kepinski, A. Jezowski, T. Tolinski, D. Kaczorowski. High-temperature power factor of half-Heusler phases RENiSb (RE = Sc, Dy, Ho, Er, Tm, Lu). J. Alloys Compd. 816, 152596 (2020).
https://doi.org/10.1016/j.jallcom.2019.152596
D. Gnida, K. Ciesielski, D. Kaczorowski. Origin of the negative temperature coefficient of resistivity in the halfHeusler antimonides LuNiSb and YPdSb. Phys. Rev. B 103, 174206 (2021).
https://doi.org/10.1103/PhysRevB.103.174206
V.V. Romaka, L. Romaka, A. Horyn, Yu. Stadnyk. Experimental and theoretical investigation of the Y-Ni-Sb and Tm-Ni-Sb systems. J. Alloys Compd. 855, 157334-12 (2021).
https://doi.org/10.1016/j.jallcom.2020.157334
V.V. Romaka, Yu.V. Stadnyk, P.F. Rogl, L.P. Romaka, V.Y. Krayovskyy, A.Y. Horpenyuk, A.M. Horyn. Mechanism of Defect Formation Zr1−xVxNiSn Thermoelectric Material. Ukr. J. Phys. 66, 333 (2021).
https://doi.org/10.15407/ujpe66.4.333
V.A. Romaka, Yu.V. Stadnyk, V.Ya. Krayovskyy, L.P. Romaka, O.P. Guk, V.V. Romaka, M.M. Mykyychuk, A.M. Horyn. The Latest Heat-Sensitive Materials and Temperature Transducers (Lviv Polytechnic Publishing House, 2020) [in Ukrainian].
V.A. Romaka, Yu.V. Stadnyk, L.G. Akselrud, V.V. Romaka, D. Fruchart, P.F. Rogl, V.N. Davydov, Yu.K. Gorelenko. Mechanism of local amorphization of a heavily doped Ti1−xVxCoSb intermetallic semiconductor. Semiconductors 42, 753 (2008).
https://doi.org/10.1134/S1063782608070014
V.A. Romaka, P. Rogl, V.V. Romaka, D. Kaczorowski, Yu.V. Stadnyk, V.Ya. Krayovskyy, A.M. Horyn. Features of conductivity mechanisms in heavily doped compensated V1−xTixFeSb semiconductor. Semiconductors 50, 860 (2016).
https://doi.org/10.1134/S1063782616070204
V.A. Romaka, Yu.V. Stadnyk, L.P. Romaka, V.Z. Pashkevych, V.V. Romaka, A.M. Horyn, P.Yu. Demchenko. Study of structural, thermodynamic, energy, kinetic and magnetic properties of thermoelectric material Lu1−xZrxNiSb. J. Thermoelectricity 1, 32 (2021).
V.V. Romaka, V.A. Romaka, Yu.V. Stadnyk, L.P. Romaka, P.Y. Demchenko, V.Z. Pashkevych, A.M. Horyn. Featutes of mechanisms of electrical conductivity in semiconductive solid solution Lu1−xScxNiSb. Ukr. J. Phys. 67, 370 (2022).
https://doi.org/10.15407/ujpe67.5.370
T. Roisnel, J. Rodriguez-Carvajal. WinPLOTR: a windows tool for powder diffraction patterns analysis. Mater. Sci. Forum, Proc. EPDIC7 378-381, 118 (2001).
https://doi.org/10.4028/www.scientific.net/MSF.378-381.118
G. Kresse, J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558 (1993).
https://doi.org/10.1103/PhysRevB.47.558
G. Kresse, D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).
https://doi.org/10.1103/PhysRevB.59.1758
J.P. Perdew, K. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (18), 3865-8 (1996).
https://doi.org/10.1103/PhysRevLett.77.3865
H.J. Monkhorst, J.K. Pack. Special points for Brillouinzone integrations. Phys. Rev. B 13, 5188 (1976).
https://doi.org/10.1103/PhysRevB.13.5188
K. Okhotnikov, T. Charpentier, S. Cadars. Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. J. Cheminform. 8 (17), 1 (2016).
https://doi.org/10.1186/s13321-016-0129-3
P. Vinet, J.H. Rose, J.S. Jr Ferrante. Universal features of the equation of state of solids. J. Phys.: Codens. Matter. 1, 1941 (1989).
https://doi.org/10.1088/0953-8984/1/11/002
A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, C. Draxl. Exciting - a full-potential all-electron package implementing density-functional theory and many-body perturbation theory. J. Phys.: Condens Matter. 26 363202, 1 (2014).
https://doi.org/10.1088/0953-8984/26/36/363202
B.R. Nag. Electron Transport in Compound Semiconductors (Springer Verlag, 1996).
G.D. Mahan and J.O. Sofo. The best thermoelectric. Proc. Natl. Acad. Sci. USA 93, 7436 (1996).
https://doi.org/10.1073/pnas.93.15.7436
T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, H.V. Badding, J.O. Sofo. Transport coefficients from firstprinciples calculations. Phys. Rev. B 68, 125210 (2003).
https://doi.org/10.1103/PhysRevB.68.125210
N.F. Mott and E.A. Davis. Electron Processes in NonCrystalline Materials (Clarendon Press, 1979).
B.I. Shklovskii, A.L. Efros. Electronic Properties of Doped Semiconductors (Springer-Verlag, 1984).
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