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    Strongly bound excitons in monolayer PtS2 and PtSe2

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    Type
    Article
    Authors
    Sajjad, M.
    Singh, Nirpendra cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2018-01-22
    Permanent link to this record
    http://hdl.handle.net/10754/627017
    
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    Abstract
    Based 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.
    Citation
    Sajjad 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.
    Sponsors
    The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
    Publisher
    AIP Publishing
    Journal
    Applied Physics Letters
    DOI
    10.1063/1.5010881
    Additional Links
    http://aip.scitation.org/doi/10.1063/1.5010881
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.5010881
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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