Title
Optical properties of GaS-<tex>$Ca(OH)_{2}$</tex> bilayer heterostructure
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Subject
Physics
Source (journal)
PHYSICAL REVIEW B
Volume/pages
93(2016) :7 , 6 p.
ISSN
2469-9950
Article Reference
075111
ISI
000369401000001
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures.
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Full text (open access)
https://repository.uantwerpen.be/docman/irua/03e59c/131614.pdf
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