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...
| Authors: | ; ; ; ; ; ; ; ; ; ; ; ; ; ; |
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| Format: | Article |
| Publication date: | 2026 |
| Country: | España |
| Institution: | Universitat Politècnica de València (UPV) |
| Repository: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| Language: | English |
| OAI Identifier: | oai:dnet:riunet______::5f8a45f7b4f2849ea0a37485d6d98c9d |
| Online Access: | https://riunet.upv.es/handle/10251/234580 |
| Access Level: | Open access |
| Keyword: | X-Ray-Diffraction Electronic-Structure Crossover MOS2 |
| _version_ | 1878736241509269504 |
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| author | de Simoni, Beatriz |
| 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 |
| author_browse | Antonatos, Nikolas Botella, Pablo Dybala, Filip Errandonea, Daniel Gomis, O.|||0000-0001-6763-0638 Ibanez, Jordi Kopaczek, Jan Kudrawiec, Robert Oliva, Robert Plutnarova, Iva Rybak, Milosz Scharoch, Pawel Sofer, Zdenek Tolloczko, Agata K. 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 |
| collection | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| 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. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_8b980b2f3f7fbabcd52ea31c8be00cd6 |
| institution | Universitat Politècnica de València (UPV) |
| instname_str | Universitat Politècnica de València (UPV) |
| language | eng |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:dnet:riunet______::5f8a45f7b4f2849ea0a37485d6d98c9d |
| publishDate | 2026 |
| publishDateSort | 2026 |
| publisher | The Royal Society of Chemistry |
| publisherStr | The Royal Society of Chemistry |
| reponame_str | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| spelling | Pressure-induced phase transition on layered HgPSe3 revealed by optical, structural and vibrational studies 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 X-Ray-Diffraction Electronic-Structure Crossover MOS2 [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 Chemistry https://riunet.upv.es/handle/10251/234580 |
| 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 | 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_short | 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 |
| topic | X-Ray-Diffraction Electronic-Structure Crossover MOS2 |
| topic_facet | X-Ray-Diffraction Electronic-Structure Crossover MOS2 |
| url | https://riunet.upv.es/handle/10251/234580 |