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dc.contributor.authorSajjad, M.
dc.contributor.authorSingh, Nirpendra
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2018-02-01T11:45:54Z
dc.date.available2018-02-01T11:45:54Z
dc.date.issued2018-01-22
dc.identifier.citationSajjad M, Singh N, Schwingenschlögl U (2018) Strongly bound excitons in monolayer PtS2 and PtSe2. Applied Physics Letters 112: 043101. Available: http://dx.doi.org/10.1063/1.5010881.
dc.identifier.issn0003-6951
dc.identifier.issn1077-3118
dc.identifier.doi10.1063/1.5010881
dc.identifier.urihttp://hdl.handle.net/10754/627017
dc.description.abstractBased on first-principles calculations, the structural, electronic, and optical properties of monolayers PtS2 and PtSe2 are investigated. The bond stiffnesses and elastic moduli are determined by means of the spring constants and strain-energy relations, respectively. Dynamic stability is confirmed by calculating the phonon spectra, which shows excellent agreement with experimental reports for the frequencies of the Raman-active modes. The Heyd-Scuseria-Ernzerhof functional results in electronic bandgaps of 2.66 eV for monolayer PtS2 and 1.74 eV for monolayer PtSe2. G0W0 calculations combined with the Bethe-Salpeter equation are used to predict the optical spectra and exciton binding energies (0.78 eV for monolayer PtS2 and 0.60 eV for monolayer PtSe2). It turns out that the excitons are strongly bound and therefore very stable against external perturbations.
dc.description.sponsorshipThe research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
dc.publisherAIP Publishing
dc.relation.urlhttp://aip.scitation.org/doi/10.1063/1.5010881
dc.rightsThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Applied Physics Letters and may be found at http://doi.org/10.1063/1.5010881.
dc.subjectExcitons
dc.subjectPhonons
dc.subjectOptical properties
dc.subjectElastic moduli
dc.subjectAb
dc.titleStrongly bound excitons in monolayer PtS2 and PtSe2
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Physics Letters
dc.eprint.versionPublisher's Version/PDF
kaust.personSajjad, M.
kaust.personSingh, Nirpendra
kaust.personSchwingenschlögl, Udo


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