Strongly bound excitons in monolayer PtS2 and PtSe2 | Zendy

Muhammad Sajjad | Zendy; Nirpendra Singh | Zendy; Udo Schwingenschlögl | Zendy

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Strongly bound excitons in monolayer PtS2 and PtSe2

Author(s) -

Muhammad Sajjad,

Nirpendra Singh,

Udo Schwingenschlögl

Publication year - 2018

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.5010881

Subject(s) - monolayer , exciton , chemistry , raman spectroscopy , phonon , spectral line , molecular physics , binding energy , computational chemistry , condensed matter physics , materials science , atomic physics , physics , optics , quantum mechanics , biochemistry

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.

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