Theoretical study of structural and electronic properties of 2H-phase transiton metal dichalcogenides

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dc.contributor.authorPisarra, Michele
dc.contributor.authorDíaz Blanco, Cristina
dc.contributor.authorMartín, Fernando
dc.date.accessioned2024-01-09T15:23:18Z
dc.date.available2024-01-09T15:23:18Z
dc.date.issued2021
dc.description.abstractComputational physics and chemistry are called to play a very important role in the development of new technologies based on two-dimensional (2D) materials, reducing drastically the number of trial and error experiments needed to obtain meaningful advances in the field. Here, we present a thorough theoretical study of the structural and electronic properties of the single-layer, double-layer, and bulk transition metal dichalcogenides MoS2, MoSe2, MoTe2, WS2 , WSe2, and WTe2 in the 2H phase, for which only partial experimental information is available.We show that the properties of these systems depend strongly on the density functional theory approach used in the calculations and that inclusion of weak dispersion forces is mandatory for a correct reproduction of the existing experimental data. By using the most accurate functionals, we predict interlayer separations, direct and indirect band gaps, and spin-orbit splittings in those systems for which there is no experimental information available. We also discuss the variation of these properties with the specific chalcogen and transition metal atom
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Economía y Competitividad (España)
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.identifier.citationPisarra, M., Diáz, C., & Martín, F. (2021). Theoretical study of structural and electronic properties of 2H-phase transition metal dichalcogenides. Physical Review B, 103(19). https://doi.org/10.1103/PHYSREVB.103.195416
dc.identifier.doi10.1103/physrevb.103.195416
dc.identifier.essn2469-9969
dc.identifier.issn2469-9950
dc.identifier.officialurlhttps://doi.org/10.1103/PhysRevB.103.195416
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92077
dc.issue.number19
dc.journal.titlePhysical Review B
dc.language.isoeng
dc.page.initial195416
dc.publisherAmerican Physical Society
dc.relation.projectIDPID2019- 105458RB-I00
dc.relation.projectIDPID2019-106732GB-I00
dc.relation.projectIDSEV-2016-0686
dc.relation.projectIDCEX2018-000805-M
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu53
dc.subject.keywordMetal dichalcogenides
dc.subject.keywordElectronic properties
dc.subject.keywordDFT
dc.subject.ucmCiencias
dc.subject.unesco22 Física
dc.titleTheoretical study of structural and electronic properties of 2H-phase transiton metal dichalcogenides
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number103
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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