Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/12194
Title: Interface-dependent phononic and optical properties of GeO/MoSO heterostructures
Authors: Yağmurcukardeş, Mehmet
Sözen, Yiğit
Başkurt, Mehmet
Peeters, François M.
Şahin, Hasan
01. Izmir Institute of Technology
01. Izmir Institute of Technology
01. Izmir Institute of Technology
Universiteit Antwerpen
01. Izmir Institute of Technology
Keywords: Calculations
Energy gap
Light absorption
Germanium compounds
Issue Date: 21-Jan-2022
Publisher: Royal Society of Chemistry
Abstract: The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G0W0 approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low-and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.
Description: Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and Flemish Supercomputer Center (VSC). M. Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl).
URI: https://doi.org/10.1039/d1nr06534c
https://hdl.handle.net/11147/12194
Appears in Collections:Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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