Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2018-01-22Permanent link to this record
http://hdl.handle.net/10754/627017
Metadata
Show full item recordAbstract
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 PublishingJournal
Applied Physics LettersAdditional Links
http://aip.scitation.org/doi/10.1063/1.5010881ae974a485f413a2113503eed53cd6c53
10.1063/1.5010881