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A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3

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A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3

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dc.contributor.author Da Silva, Estelina Lora es_ES
dc.contributor.author Skelton, J. M. es_ES
dc.contributor.author Rodríguez-Hernández, P. es_ES
dc.contributor.author Muñoz, A. es_ES
dc.contributor.author Santos, M. C. es_ES
dc.contributor.author Martínez-García, D. es_ES
dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Manjón, Francisco-Javier es_ES
dc.date.accessioned 2023-10-25T18:02:41Z
dc.date.available 2023-10-25T18:02:41Z
dc.date.issued 2022-10-20 es_ES
dc.identifier.issn 2050-7526 es_ES
dc.identifier.uri http://hdl.handle.net/10251/198815
dc.description.abstract [EN] We report a comparative theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3 close to ambient pressure. Our enthalpy calculations at 0 K show that at ambient pressure the R3m (tetradymite-like) phase of Sb2Se3 is energetically more stable than the Pnma phase, contrary to what is observed for Sb2S3 and Bi2S3, and irrespective of the exchange-correlation functional employed in the calculations. The result for Sb2Se3 is in contradiction to experiments in which all three compounds are usually grown in the Pnma phase. This result is further confirmed by free-energy calculations taking into account the temperature dependence of unit-cell volumes and phonon frequencies. Lattice dynamics and elastic tensor calculations further show that both the Pnma and R3m phases of Sb2Se3 are dynamically and mechanically stable at zero applied pressure. Since these results suggest that the formation of the R3m phase of Sb2Se3 should be feasible under close to ambient conditions, we provide a theoretical crystal structure and simulated Raman and infrared spectra to help in its identification. We also discuss the results of the two published works that have claimed to have synthesized tetradymite-like Sb2Se3. Finally, the stability of the R3m phase across the three group-15 A(2)X(3) sesquichalcogenides is analysed based on their van der Waals gap and X-X in-plane geometry. es_ES
dc.description.sponsorship This publication is part of the MALTA Consolider Team network (RED2018-102612-T) (MINECO/AEI/10.13039/501100003329), and is supported by I + D + i project PID2019-106383GB41/42/43 (MCIN/AEI/10.13039/501100011033), by the PROMETEO/2018/123(EFIMAT) and CIPROM/2021/075 (GREENMAT) projects (Generalitat Valenciana), and by the European Union Horizon 2020 research and innovation programme under a Marie Sklodowska-Curie grant agreement (785789-COMEX). E. L. d. S., A. M., and P. R.-H. acknowledge computing time provided on the MALTA-Cluster at the University of Oviedo and on the MareNostrum facility through Red Espanola de Supercomputacion (RES) with technical support provided by the Barcelona Supercomputing Center (QCM-2018-3-0032). E. L. d. S. also acknowledges the Network of Extreme Conditions Laboratories (NECL), financed by FCT and co-financed by NORTE 2020 through the Portugal 2020 and FEDER programmes. J. M. S. is grateful to UK Research and Innovation for the support of a Future Leaders Fellowship (MR/T043121/1) and to the University of Manchester for the previous support of a Presidential Fellowship. es_ES
dc.language Inglés es_ES
dc.publisher The Royal Society of Chemistry es_ES
dc.relation.ispartof Journal of Materials Chemistry C es_ES
dc.rights Reconocimiento (by) es_ES
dc.subject Sesquichalcogenides es_ES
dc.subject Pressure es_ES
dc.subject Tetradymite es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3 es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1039/d2tc01484j es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C41/ES/OXIDOS Y METALES BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI//RED2018-102612-T//MALTA- CONSOLIDER TEAM/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C42/ES/SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/Generalitat Valenciana//GVPROMETEO2018-123//Materiales avanzados para el uso eficiente de la energia (EFIMAT)/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C43/ES/SIMULACIONES AB INITIO DE MATERIALES AVANZADOS BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/FCT//NORTE 2020/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/EC/H2020/785789/EU es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//CIPROM%2F2021%2F075/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UKRI//MR%2FT043121%2F1/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Técnica Superior de Ingeniería del Diseño - Escola Tècnica Superior d'Enginyeria del Disseny es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi es_ES
dc.description.bibliographicCitation Da Silva, EL.; Skelton, JM.; Rodríguez-Hernández, P.; Muñoz, A.; Santos, MC.; Martínez-García, D.; Vilaplana Cerda, RI.... (2022). A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3. Journal of Materials Chemistry C. 10(40):15061-15074. https://doi.org/10.1039/d2tc01484j es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1039/d2tc01484j es_ES
dc.description.upvformatpinicio 15061 es_ES
dc.description.upvformatpfin 15074 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 10 es_ES
dc.description.issue 40 es_ES
dc.relation.pasarela S\483196 es_ES
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder University of Manchester es_ES
dc.contributor.funder UK Research and Innovation es_ES
dc.contributor.funder AGENCIA ESTATAL DE INVESTIGACION es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder COMISION DE LAS COMUNIDADES EUROPEA es_ES
dc.contributor.funder Fundação para a Ciência e a Tecnologia, Portugal es_ES
upv.costeAPC 2568,67 es_ES


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