Investigation of thermoelectric material based on Lu1-xZrxNiSb solid solution.  II. Modeling of characteristics

V.A. Romaka; Yu. Stadnyk; L. Romaka; V.V. Romaka; P. Demchenko; V. Pashkevich; А. Horyn

doi:10.15330/pcss.23.3.497-504

Authors

V.A. Romaka Lviv Polytechnic National University, Lviv, Ukraine
Yu. Stadnyk Ivan Franko National University of Lviv, Lviv, Ukraine
L. Romaka Ivan Franko National University of Lviv, Lviv, Ukraine
V.V. Romaka Technische Universität Dresden, Dresden, Germany
P. Demchenko Ivan Franko National University of Lviv, Lviv, Ukraine
V. Pashkevich Lviv Polytechnic National University, Lviv, Ukraine
А. Horyn Ivan Franko National University of Lviv, Lviv, Ukraine

DOI:

https://doi.org/10.15330/pcss.23.3.497-504

Keywords:

semiconductor, electrical conductivity, thermopower coefficient, Fermi level

Abstract

The KKR (AkaiKKR software package) and FLAPW (Elk software package) methods were used to model the structural, thermodynamic, energetic, and electrokinetic characteristics of the Lu_1-_xZr_xNiSb semiconductor solid solution. It is shown that defects of acceptor nature are present in the structure of LuNiSb as a result of vacancies in positions 4a and 4c of Lu and Ni atoms, respectively, which generates two acceptor levels e_{A^{Vac 4a}} and e_{A^{Vac 4c}} in the band gap ε_g. When Zr atoms are introduced into the LuNiSb structure by replacing Lu atoms in position 4a, Zr atoms also occupy vacancies in this position, which increases the lattice parameter a(x) and eliminates defects of acceptor nature and corresponding acceptor levels e_{A^{Vac 4a}}. When the vacancies are filled, Lu atoms are displaced, which reduces the value of the unit cell parameter and generates defects of donor nature and donor levels e_D^4a. The Ni atoms return to position 4c, which increases the a(x) value and eliminates defects of acceptor nature and the corresponding acceptor levels e_{A^{Vac 4c}}. At the lowest concentration of Zr atoms, the conduction type of Lu_1-_xZr_xNiSb changes from p- to n-type. The simulation results are consistent with experimental studies of Lu_1-_xZr_xNiSb.

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