TY - JOUR
T1 - Strongly bound excitons in monolayer PtS2 and PtSe2
AU - Sajjad, M.
AU - Singh, Nirpendra
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
PY - 2018/1/22
Y1 - 2018/1/22
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/627017
UR - http://aip.scitation.org/doi/10.1063/1.5010881
UR - http://www.scopus.com/inward/record.url?scp=85042465236&partnerID=8YFLogxK
U2 - 10.1063/1.5010881
DO - 10.1063/1.5010881
M3 - Article
SN - 0003-6951
VL - 112
SP - 043101
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 4
ER -