https://doi.org/10.1140/epjp/s13360-024-04992-9
Regular Article
Optoelectronic and thermoelectric response of novel ytterbium and thorium-based Zintl phosphides semiconductors YbZn2P2 and ThCu2P2
1
Material Modeling and Simulation Lab, Department of Physics, Women University of Azad Jammu &Kashmir Bagh, Bagh, Pakistan
2
Materials Modeling Lab, Department of Physics, Islamia College, Peshawar, 25120, Peshawar, Khyber Pakhtunkhwa, Pakistan
3
Department of Physics, University of Karachi, Karachi, Pakistan
4
Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), 11623, Riyadh, Saudi Arabia
5
Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, 31952, Alkhobar, Kingdom of Saudi Arabia
a hayatphys@gmail.com, hayatullahphys@wuajk.edu.pk
Received:
5
September
2023
Accepted:
12
February
2024
Published online:
28
February
2024
Due to their low lattice thermal conductivity and good thermoelectric characteristics, Zintl phases have gained outstanding interest in the recent years. Few experimental and no significant theoretical reports have been done on YbZn2P2 and ThCu2P2 molecules. Both have been explained in terms of their structural, electronic, optical, and thermoelectric properties in the trigonal crystal structure of chemical formula AB2C2. The structural parameters obtained in the current work using GGA approximation are consistent with experiment. In addition to TB-mBJ, the electronic band structure, density of states, optoelectronic, and thermoelectric characteristics of YbZn2P2 and ThCu2P2 were more improved using the spin orbit coupling. Electronic band structure predicts the narrow band gap semiconductor nature of these compounds. Moreover, ThCu2P2 shows high absorption in the visible region compared to YbZn2P2 which shows good response in the ultraviolet region. The maximum reflectivity for both compounds is higher than 55% indicating their utility for shielding purposes in the high energy region. Based on their thermoelectric properties, these compounds are useful for variety of industrial applications.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.