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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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d1nr06534c.pdf Until 2025-07-01 | Article | 2.47 MB | Adobe PDF | View/Open Request a copy |
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