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Title: Structural diversity of CuZn₂InSe₄ quaternary chalcogenides: electronic and phonon properties from first principles
Authors: Ma, Long
Shi, Wencong
Woods, Lilia M.
Keywords: Science::Biological sciences
Issue Date: 2022
Source: Ma, L., Shi, W. & Woods, L. M. (2022). Structural diversity of CuZn₂InSe₄ quaternary chalcogenides: electronic and phonon properties from first principles. RSC Advances, 12(41), 26648-26656.
Journal: RSC Advances 
Abstract: First principles simulations are utilized to calculate the electronic and vibrational properties of several metastable structural phases of the CuZn2InSe4 quaternary chalcogenide, including stanite, kesterite, primitive mixed CuAu, wurtzite-stanite, and wurtzite-kesterite lattices. We find that although each phase is formed by nearest cation-chalcogen bonds, the structural diversity due to cation and polyhedral arrangements has direct consequences in the electronic structure. The simulations further indicate that hybrid functionals are needed to account for the s-p and p-d orbital hybridization that is found around the Fermi level, which leads to much enhanced energy band gaps when compared with standard exchange-correlation approaches. We also find that the thermal conductivities for all phases are relatively low, and the main scattering channel comes from a low frequency optical band hybridized with acoustic phonons. Given that CuZn2InSe4 is a material from a larger class of quaternary chalcogenides, other materials may exhibit similar electronic and vibrational properties, which may be useful for electronic and thermal management applications.
ISSN: 2046-2069
DOI: 10.1039/d2ra04261d
Schools: School of Biological Sciences 
Rights: © 2022 The Author(s). Published by the Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SBS Journal Articles

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