Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies

[EN] The family of transition metal phosphorus trichalcogenides (MPX3, where M is a transition metal and X = S or Se) has recently attracted considerable attention due to their tunable band gaps and synergistic effects among electronic, magnetic, structural, and optical properties. We examine the in...

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Autores: de Simoni, Beatriz, Oliva, Robert, Rybak, Milosz, Kopaczek, Jan, Tolloczko, Agata K., Ibanez, Jordi, Dybala, Filip, Scharoch, Pawel, Plutnarova, Iva, Sofer, Zdenek, Botella, Pablo, Errandonea, Daniel, Antonatos, Nikolas, Kudrawiec, Robert, Gomis, O.|||0000-0001-6763-0638
Tipo de recurso: artículo
Fecha de publicación:2026
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:dnet:riunet______::5f8a45f7b4f2849ea0a37485d6d98c9d
Acceso en línea:https://riunet.upv.es/handle/10251/234580
Access Level:acceso abierto
Palabra clave:X-Ray-Diffraction
Electronic-Structure
Crossover
MOS2
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dc.title.none.fl_str_mv Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
title Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
spellingShingle Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
de Simoni, Beatriz
X-Ray-Diffraction
Electronic-Structure
Crossover
MOS2
title_short Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
title_full Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
title_fullStr Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
title_full_unstemmed Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
title_sort Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies
dc.creator.none.fl_str_mv de Simoni, Beatriz
Oliva, Robert
Rybak, Milosz
Kopaczek, Jan
Tolloczko, Agata K.
Ibanez, Jordi
Dybala, Filip
Scharoch, Pawel
Plutnarova, Iva
Sofer, Zdenek
Botella, Pablo
Errandonea, Daniel
Antonatos, Nikolas
Kudrawiec, Robert
Gomis, O.|||0000-0001-6763-0638
author de Simoni, Beatriz
author_facet de Simoni, Beatriz
Oliva, Robert
Rybak, Milosz
Kopaczek, Jan
Tolloczko, Agata K.
Ibanez, Jordi
Dybala, Filip
Scharoch, Pawel
Plutnarova, Iva
Sofer, Zdenek
Botella, Pablo
Errandonea, Daniel
Antonatos, Nikolas
Kudrawiec, Robert
Gomis, O.|||0000-0001-6763-0638
author_role author
author2 Oliva, Robert
Rybak, Milosz
Kopaczek, Jan
Tolloczko, Agata K.
Ibanez, Jordi
Dybala, Filip
Scharoch, Pawel
Plutnarova, Iva
Sofer, Zdenek
Botella, Pablo
Errandonea, Daniel
Antonatos, Nikolas
Kudrawiec, Robert
Gomis, O.|||0000-0001-6763-0638
author2_role author
author
author
author
author
author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Aplicada
Escuela Politécnica Superior de Alcoy
Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica
European Commission
Generalitat Valenciana
National Science Centre, Polonia
Agencia Estatal de Investigación
European Regional Development Fund
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv X-Ray-Diffraction
Electronic-Structure
Crossover
MOS2
topic X-Ray-Diffraction
Electronic-Structure
Crossover
MOS2
description [EN] The family of transition metal phosphorus trichalcogenides (MPX3, where M is a transition metal and X = S or Se) has recently attracted considerable attention due to their tunable band gaps and synergistic effects among electronic, magnetic, structural, and optical properties. We examine the influence of hydrostatic pressure on the optical, structural and vibrational properties of layered HgPSe3 through spectroscopic and diffraction techniques combined with first-principles calculations. Optical absorption measurements reveal a phase transition at 3.6 GPa, evidenced by a decrease in the band gap energy of approximately 200 meV, resulting in a change in sample color from bright to dark red. The same phase transition was confirmed by structural methods: powder X-ray diffraction and Raman spectroscopy. We propose that the compound undergoes a structural transition from its ambient pressure monoclinic phase to a high-pressure triclinic phase. Birch-Murnaghan fits give an experimental bulk modulus of B0 = 29.7 GPa, in very good agreement with the theoretical value of B0 = 28.1 GPa. Experimental pressure coefficients are obtained and compared with theoretical predictions. Our findings unveil a complex interplay between the structural and optical properties of HgPSe3 under pressure, which could be exploited to fabricate novel applications based on the tunable properties of van der Waals materials.
publishDate 2026
dc.date.none.fl_str_mv 2026
2026-03-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/234580
url https://riunet.upv.es/handle/10251/234580
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2022-138076NB-C41 COMPORTAMIENTO DE MATERIALES COMPLEJOS Y METALES EN CONDICIONES EXTREMAS
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2022-138076NB-C42 ESTUDIO DE SESQUIOXIDOS, SESQUICALCOGENUROS Y COMPUESTOS MULTICENTRO EN CONDICIONES EXTREMAS
European Commission https://doi.org/10.13039/501100000780 GA 956813
Generalitat Valenciana https://doi.org/10.13039/501100003359 CIAPOS%2F2023%2F406
Generalitat Valenciana https://doi.org/10.13039/501100003359 CIPROM%2F2021%2F075
Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F007
Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F025
National Science Centre, Polonia https://doi.org/10.13039/501100004281 2023%2F51%2FD%2FST11%2F02588
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 RED2022-134388-T
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento (by)
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento (by)
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eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv The Royal Society of Chemistry
publisher.none.fl_str_mv The Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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spelling Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studiesde Simoni, BeatrizOliva, RobertRybak, MiloszKopaczek, JanTolloczko, Agata K.Ibanez, JordiDybala, FilipScharoch, PawelPlutnarova, IvaSofer, ZdenekBotella, PabloErrandonea, DanielAntonatos, NikolasKudrawiec, RobertGomis, O.|||0000-0001-6763-0638X-Ray-DiffractionElectronic-StructureCrossoverMOS2[EN] The family of transition metal phosphorus trichalcogenides (MPX3, where M is a transition metal and X = S or Se) has recently attracted considerable attention due to their tunable band gaps and synergistic effects among electronic, magnetic, structural, and optical properties. We examine the influence of hydrostatic pressure on the optical, structural and vibrational properties of layered HgPSe3 through spectroscopic and diffraction techniques combined with first-principles calculations. Optical absorption measurements reveal a phase transition at 3.6 GPa, evidenced by a decrease in the band gap energy of approximately 200 meV, resulting in a change in sample color from bright to dark red. The same phase transition was confirmed by structural methods: powder X-ray diffraction and Raman spectroscopy. We propose that the compound undergoes a structural transition from its ambient pressure monoclinic phase to a high-pressure triclinic phase. Birch-Murnaghan fits give an experimental bulk modulus of B0 = 29.7 GPa, in very good agreement with the theoretical value of B0 = 28.1 GPa. Experimental pressure coefficients are obtained and compared with theoretical predictions. Our findings unveil a complex interplay between the structural and optical properties of HgPSe3 under pressure, which could be exploited to fabricate novel applications based on the tunable properties of van der Waals materials.B. d. S. acknowledges financial support from Marie Sk & lstrok;odowska-Curie Innovative Training Network (MSCA ITN (GA 956813)) within the Horizon 2020 Programme of the European Commission. N. A. and M. R. acknowledge funding from National Science Centre (NCN) Poland SONATA 19 Grant 2023/51/D/ST11/02588. R. O., J. I., O. G., P. B. and D. E. acknowledge ALBA synchrotron light source for funded experiments under proposals no. 2018093018 and 2023027486 at the BL04-MSPD beamline and support from the beamline scientist Dr Catalin Popescu. Z. S. was supported by ERC-CZ program (project LL2101) from Ministry of Education Youth and Sports (MEYS) and by the project Advanced Functional Nanorobots (reg. no. CZ.02.1.01/0.0/0.0/15_003/0000444 financed by the EFRR). M. R. acknowledges access to the BEM computing cluster provided by the Wroclaw Centre for Networking and Supercomputing (WCSS). P. B. and D. E. thank Generalitat Valenciana (GVA) for the Postdoctoral Fellowship No. CIAPOS/2023/406. This publication is financed by the Spanish Ministerio de Ciencia e Innovacion and the Agencia Estatal de Investigacion MCIN/AEI/10.13039/501100011033 as part of the project MALTA Consolider Team network (RED2022-134388-T), and I+D+i projects PID2022-138076NB-C41/C42 cofinanced by EU FEDER funds, by projects PROMETEO CIPROM/2021/075 (GREENMAT) and MFA/2022/007 financed by GVA. This study also forms part of the Advanced Materials program supported by MCIN with funding from European Union NextGenerationEU (PRTR-C17.I1) and by GVA through project MFA/2022/025 (ARCANGEL).The Royal Society of ChemistryDepartamento de Física AplicadaEscuela Politécnica Superior de AlcoyCentro de Tecnologías Físicas: Acústica, Materiales y AstrofísicaEuropean CommissionGeneralitat ValencianaNational Science Centre, PoloniaAgencia Estatal de InvestigaciónEuropean Regional Development FundRepositorio Institucional de la Universitat Politècnica de València Riunet20262026-03-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://riunet.upv.es/handle/10251/234580reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2022-138076NB-C41 COMPORTAMIENTO DE MATERIALES COMPLEJOS Y METALES EN CONDICIONES EXTREMASAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023 PID2022-138076NB-C42 ESTUDIO DE SESQUIOXIDOS, SESQUICALCOGENUROS Y COMPUESTOS MULTICENTRO EN CONDICIONES EXTREMASEuropean Commission https://doi.org/10.13039/501100000780 GA 956813Generalitat Valenciana https://doi.org/10.13039/501100003359 CIAPOS%2F2023%2F406Generalitat Valenciana https://doi.org/10.13039/501100003359 CIPROM%2F2021%2F075Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F007Generalitat Valenciana https://doi.org/10.13039/501100003359 MFA%2F2022%2F025National Science Centre, Polonia https://doi.org/10.13039/501100004281 2023%2F51%2FD%2FST11%2F02588Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 RED2022-134388-Topen accesshttp://purl.org/coar/access_right/c_abf2Reconocimiento (by)http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:dnet:riunet______::5f8a45f7b4f2849ea0a37485d6d98c9d2026-06-13T07:49:27Z
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