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Phonons in Copper Diphosphide (CuP(2)): Raman Spectroscopy and Lattice Dynamics Calculations
[Image: see text] Copper diphosphide (CuP(2)) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP(2) have been studied, there is a curious gap in the investigation of its vibrational proper...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10258838/ https://www.ncbi.nlm.nih.gov/pubmed/37313121 http://dx.doi.org/10.1021/acs.jpcc.3c02108 |
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author | Dimitrievska, Mirjana Litvinchuk, Alexander P. Zakutayev, Andriy Crovetto, Andrea |
author_facet | Dimitrievska, Mirjana Litvinchuk, Alexander P. Zakutayev, Andriy Crovetto, Andrea |
author_sort | Dimitrievska, Mirjana |
collection | PubMed |
description | [Image: see text] Copper diphosphide (CuP(2)) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP(2) have been studied, there is a curious gap in the investigation of its vibrational properties. In this work, we provide a reference Raman spectrum of CuP(2), with a complete analysis of all Raman active modes from both experimental and theoretical perspectives. Raman measurements have been performed on polycrystalline CuP(2) thin films with close to stoichiometric composition. Detailed deconvolution of the Raman spectrum with Lorentzian curves has allowed identification of all theoretically predicted Raman active modes (9A(g) and 9B(g)), including their positions and symmetry assignment. Furthermore, calculations of the phonon density of states (PDOS), as well as the phonon dispersions, provide a microscopic understanding of the experimentally observed phonon lines, in addition to the assignment to the specific lattice eigenmodes. We further provide the theoretically predicted positions of the infrared (IR) active modes, along with the simulated IR spectrum from density functional theory (DFT). Overall good agreement is found between the experimental and DFT-calculated Raman spectra of CuP(2), providing a reference platform for future investigations on this material. |
format | Online Article Text |
id | pubmed-10258838 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-102588382023-06-13 Phonons in Copper Diphosphide (CuP(2)): Raman Spectroscopy and Lattice Dynamics Calculations Dimitrievska, Mirjana Litvinchuk, Alexander P. Zakutayev, Andriy Crovetto, Andrea J Phys Chem C Nanomater Interfaces [Image: see text] Copper diphosphide (CuP(2)) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP(2) have been studied, there is a curious gap in the investigation of its vibrational properties. In this work, we provide a reference Raman spectrum of CuP(2), with a complete analysis of all Raman active modes from both experimental and theoretical perspectives. Raman measurements have been performed on polycrystalline CuP(2) thin films with close to stoichiometric composition. Detailed deconvolution of the Raman spectrum with Lorentzian curves has allowed identification of all theoretically predicted Raman active modes (9A(g) and 9B(g)), including their positions and symmetry assignment. Furthermore, calculations of the phonon density of states (PDOS), as well as the phonon dispersions, provide a microscopic understanding of the experimentally observed phonon lines, in addition to the assignment to the specific lattice eigenmodes. We further provide the theoretically predicted positions of the infrared (IR) active modes, along with the simulated IR spectrum from density functional theory (DFT). Overall good agreement is found between the experimental and DFT-calculated Raman spectra of CuP(2), providing a reference platform for future investigations on this material. American Chemical Society 2023-05-26 /pmc/articles/PMC10258838/ /pubmed/37313121 http://dx.doi.org/10.1021/acs.jpcc.3c02108 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Dimitrievska, Mirjana Litvinchuk, Alexander P. Zakutayev, Andriy Crovetto, Andrea Phonons in Copper Diphosphide (CuP(2)): Raman Spectroscopy and Lattice Dynamics Calculations |
title | Phonons in Copper
Diphosphide (CuP(2)): Raman
Spectroscopy and Lattice Dynamics Calculations |
title_full | Phonons in Copper
Diphosphide (CuP(2)): Raman
Spectroscopy and Lattice Dynamics Calculations |
title_fullStr | Phonons in Copper
Diphosphide (CuP(2)): Raman
Spectroscopy and Lattice Dynamics Calculations |
title_full_unstemmed | Phonons in Copper
Diphosphide (CuP(2)): Raman
Spectroscopy and Lattice Dynamics Calculations |
title_short | Phonons in Copper
Diphosphide (CuP(2)): Raman
Spectroscopy and Lattice Dynamics Calculations |
title_sort | phonons in copper
diphosphide (cup(2)): raman
spectroscopy and lattice dynamics calculations |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10258838/ https://www.ncbi.nlm.nih.gov/pubmed/37313121 http://dx.doi.org/10.1021/acs.jpcc.3c02108 |
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