Abstract
We employ a recent formulation for the optical properties of two-dimensional crystals from first principles [L. Matthes, New J. Phys. 16, 105007 (2014)NJOPFM1367-263010.1088/1367-2630/16/10/105007; L. Matthes, Phys. Rev. B 94, 205408 (2016)2469-995010.1103/PhysRevB.94.205408] to compute the surface susceptibility and surface conductivity of MoS2 and WSe2 monolayers [G. Jayaswal, Opt. Lett. 43, 703 (2018)OPLEDP0146-959210.1364/OL.43.000703]. As electron-hole interactions are known to be crucial for the description of the absorption spectrum of monolayer transition metal dichalcogenides, the excitonic dielectric function is computed at the Bethe-Salpeter equation level, including spin-orbit interactions. For both of these examples, excellent agreement with experimental ellipsometry measurements is obtained. Driven by the emergence of additional features in our theoretical results, we applied a second-derivative analysis in order to identify excited exciton peaks in the ellipsometric spectra.
| Original language | English (US) |
|---|---|
| Journal | Physical Review B |
| Volume | 101 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jan 13 2020 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: J.E. and P.U. acknowledge funding from the EU-H2020 research and innovation programme under Grant agreement No.654360 NFFA Europe and acknowledge PRACE (project ID 20171633963) for awarding access to Marconi at CINECA, Italy. M.Me. and Z.X. acknowledge financial support from Dipartimento di Fisica e Astronomia G. Galilei, Università Degli Studi di Padova, funding BIRD170839/17. The
computing resources and the related technical support used for this work have been provided by CRESCO/ENEAGRID High Performance Computing infrastructure and its staff. CRESCO/ENEAGRID High Performance Computing infrastructure is funded by ENEA, the Italian National Agency for New Technologies, Energy and Sustainable Economic Development and by Italian and European research programmes,
see http://www.cresco.enea.it/english for information. The idea for the work was originally conceived in discussions between M.Me. and P.U. Simulations and their analysis.