Electrical characteristics and Thermoelectric Properties of LaZnSbO
DOI:
https://doi.org/10.62051/ijmsts.v5n3.05Keywords:
Electronic Structure, Thermoelectric properties, Figure of merit, Seeback coefficientAbstract
Using density functional theory calculations, the thermoelectric properties of LaZnSbO have been systematically investigated. The bulk LaZnSbO features a natural super lattice structure with low electrical conductivity and low thermal conductivity. The band structure reveals that it is a direct gap semiconductor having a band gap of 0.73eV. Doping can enhance its conductivity and thereby raise its ZT value. At a temperature of 900K, close to the carrier concentration 2.5×1019/cm3, the p-type doped system shows a Seebeck coefficient of 313μVκ-1, a conductivity of 2.06×104Sm-1 and a power factor of 0.78×10-3Wm-1κ-2. As a result, a thermoelectric figure of merit (ZT) reaches a maximum value of 1.43.
References
[1] Nilges, T., Pöttgen, R., & Schellenberg, I. (2008). Structural and 121Sb Mössbauer spectroscopic investigations of the antimonide oxides REMnSbO (RE = La, Ce, Pr, Nd, Sm, Gd, Tb) and REZnSbO (RE = La, Ce, Pr). Zeitschrift für Naturforschung B, 63(7), 834–840. https://doi.org/10.1515/znb.2008.0705
[2] Kuroki, K., Onari, S., Arita, R., et al. (2008). Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO. Physical Review Letters, 101(8), 087004. https://doi.org/10.1103/PhysRevLett.101.087004
[3] Li, J., Sui, J., Pei, Y., et al. (2012). A high thermoelectric figure of merit ZT > 1 in Ba heavily doped BiCuSeO oxyselenides. Energy & Environmental Science, 5(9), 8543–8547. https://doi.org/10.1039/c2ee22622g
[4] Jiang, Q., Long, H., Zeng, X., et al. (2024). A simple in-situ PZT oxide's decomposition: Realizing synergistic tailoring of electrical and thermal transport properties of BiCuSeO thermoelectric ceramics through band and phonon engineering. Ceramics International, 50(19), 35985–35992. https://doi.org/10.1016/j.ceramint.2024.06.409
[5] Hafner, J. (2008). Ab-initio simulations of materials using VASP: Density-functional theory and beyond. Journal of Computational Chemistry, 29(13), 2044–2078. https://doi.org/10.1002/jcc.21057
[6] Madsen, G. K. H., Carrete, J., & Verstraete, M. J. (2018). BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Computer Physics Communications, 231, 140–145. https://doi.org/10.1016/j.cpc.2018.05.010
[7] Deak, P., Aradi, B., Frauenheim, T., et al. (2010). Accurate defect levels obtained from the HSE06 range-separated hybrid functional. Physical Review B, 81(15), 153203. https://doi.org/10.1103/PhysRevB.81.153203
[8] Wang, L., Maxisch, T., & Ceder, G. (2006). Oxidation energies of transition metal oxides within the GGA+U framework. Physical Review B, 73(19), 195107. https://doi.org/10.1103/PhysRevB.73.195107
Downloads
Published
Issue
Section
License
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
