Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/9038
Title: Raman fingerprint of stacking order in HfS2-Ca(OH)(2) heterobilayer
Authors: Yağmurcukardeş, Mehmet
Özen, Sercan
İyikanat, Fadıl
Peeters, François M.
Şahin, Hasan
Özen, Sercan
İyikanat, Fadıl
Şahin, Hasan
Özen, Sercan
İyikanat, Fadıl
Şahin, Hasan
Izmir Institute of Technology. Photonics
Izmir Institute of Technology. Physics
Keywords: Iodine compounds
Hydrated lime
Phonons
Issue Date: May-2019
Publisher: American Physical Society
Abstract: Using density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that while the different stacking types exhibit similar electronic and optical properties, they are distinguishable from each other in terms of their vibrational properties. Our findings on the vibrational properties are the following: (i) from the interlayer shear (SM) and layer breathing (LBM) modes we are able to deduce the AB' stacking order, (ii) in addition, the AB' stacking type can also be identified via the phonon softening of E-g(I) and A(g)(III) modes which harden in the other two stacking types, and (iii) importantly, the ultrahigh frequency regime possesses distinctive properties from which we can distinguish between all stacking types. Moreover, the differences in optical and vibrational properties of various stacking types are driven by two physical effects, induced biaxial strain on the layers and the layer-layer interaction. Our results reveal that with both the phonon frequencies and corresponding activities, the Raman spectrum possesses distinctive properties for monitoring the stacking type in novel vertical heterostructures constructed by alkaline-earth-metal hydroxides.
URI: https://doi.org/10.1103/PhysRevB.99.205405
https://hdl.handle.net/11147/9038
ISSN: 2469-9950
2469-9969
2469-9950
2469-9969
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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