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Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)

[Image: see text] We have conducted a terahertz spectroscopic study and a density functional theory analysis of the phonon dynamics of the layered van der Waals semiconductors Nb(3)Cl(8) and Nb(3)I(8). Several infrared-active phonon modes were observed in the terahertz region, and their frequencies...

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Autores principales: Kim, Jangwon, Lee, Youjin, Choi, Young Woo, Jung, Taek Sun, Son, Suhan, Kim, Jonghyeon, Choi, Hyoung Joon, Park, Je-Geun, Kim, Jae Hoon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10116524/
https://www.ncbi.nlm.nih.gov/pubmed/37091409
http://dx.doi.org/10.1021/acsomega.3c01019
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author Kim, Jangwon
Lee, Youjin
Choi, Young Woo
Jung, Taek Sun
Son, Suhan
Kim, Jonghyeon
Choi, Hyoung Joon
Park, Je-Geun
Kim, Jae Hoon
author_facet Kim, Jangwon
Lee, Youjin
Choi, Young Woo
Jung, Taek Sun
Son, Suhan
Kim, Jonghyeon
Choi, Hyoung Joon
Park, Je-Geun
Kim, Jae Hoon
author_sort Kim, Jangwon
collection PubMed
description [Image: see text] We have conducted a terahertz spectroscopic study and a density functional theory analysis of the phonon dynamics of the layered van der Waals semiconductors Nb(3)Cl(8) and Nb(3)I(8). Several infrared-active phonon modes were observed in the terahertz region, and their frequencies were found to be in excellent agreement with our first-principles lattice dynamics calculations. For Nb(3)Cl(8), the observed phonon spectra are consistent with a structural transition at 90 K from the high-temperature P3̅m1 phase to the low-temperature R3̅m phase. Also, our study confirmed that the structural and magnetic transitions were coupled in Nb(3)Cl(8). For Nb(3)I(8), which is nonmagnetic at and below room temperature, no significant temperature or magnetic field dependence was observed in the phonon spectra. Our study provides an intriguing connection between the structural properties and the paramagnetic–nonmagnetic transitions in Nb(3)Cl(8) and Nb(3)I(8).
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spelling pubmed-101165242023-04-21 Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I) Kim, Jangwon Lee, Youjin Choi, Young Woo Jung, Taek Sun Son, Suhan Kim, Jonghyeon Choi, Hyoung Joon Park, Je-Geun Kim, Jae Hoon ACS Omega [Image: see text] We have conducted a terahertz spectroscopic study and a density functional theory analysis of the phonon dynamics of the layered van der Waals semiconductors Nb(3)Cl(8) and Nb(3)I(8). Several infrared-active phonon modes were observed in the terahertz region, and their frequencies were found to be in excellent agreement with our first-principles lattice dynamics calculations. For Nb(3)Cl(8), the observed phonon spectra are consistent with a structural transition at 90 K from the high-temperature P3̅m1 phase to the low-temperature R3̅m phase. Also, our study confirmed that the structural and magnetic transitions were coupled in Nb(3)Cl(8). For Nb(3)I(8), which is nonmagnetic at and below room temperature, no significant temperature or magnetic field dependence was observed in the phonon spectra. Our study provides an intriguing connection between the structural properties and the paramagnetic–nonmagnetic transitions in Nb(3)Cl(8) and Nb(3)I(8). American Chemical Society 2023-04-08 /pmc/articles/PMC10116524/ /pubmed/37091409 http://dx.doi.org/10.1021/acsomega.3c01019 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Kim, Jangwon
Lee, Youjin
Choi, Young Woo
Jung, Taek Sun
Son, Suhan
Kim, Jonghyeon
Choi, Hyoung Joon
Park, Je-Geun
Kim, Jae Hoon
Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title_full Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title_fullStr Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title_full_unstemmed Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title_short Terahertz Spectroscopy and DFT Analysis of Phonon Dynamics of the Layered Van der Waals Semiconductor Nb(3)X(8) (X = Cl, I)
title_sort terahertz spectroscopy and dft analysis of phonon dynamics of the layered van der waals semiconductor nb(3)x(8) (x = cl, i)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10116524/
https://www.ncbi.nlm.nih.gov/pubmed/37091409
http://dx.doi.org/10.1021/acsomega.3c01019
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