Photonics / Fotonik

Permanent URI for this collectionhttps://hdl.handle.net/11147/2590

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Author: search.filters.author.Şahin, HasanScopus Q: search.filters.scopusQuartile.N/A

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  • Preprint
    Electronic, Magnetic and Vibrational Properties of Single Layer Aluminum Oxide
    (2022) Özyurt, A. Kutay; Molavali, Deniz; Şahin, Hasan
    The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal that aluminum oxide forms a distorted octahedral structure (1T'-AlO2) in its single layer limit. It is also shown that surfaces of 1T'-AlO2 display magnetic behavior originating from the O atoms. While the ferromagnetic (FM) state is the most favorable magnetic order for 1T'-AlO2, transformation to a dynamically stable antiferromagnetic (AFM) state upon a slight distortion in the crystal structure is also possible. It is also shown that Raman activities (350-400 cm^-1) obtained from the vibrational spectrum can be utilized to distinguish the possible magnetic phases of the crystal structure. Electronically, both FM and the AFM phases are semiconductors with an indirect band gap and they can form a type-III vdW heterojunction with graphene-like ultra-thin materials. Moreover, it is predicted that presence of oxygen defects that inevitably occur during synthesis and production do not alter the magnetic state, even at high vacancy density. Apparently, ultra-thin 1T'-AlO2 with its stable crystal structure, semiconducting nature and robust magnetic state is a quite promising material for nanoscale device applications.
  • Article
    Single Layer Res2h2: Stability, Raman Activity and Electronic Properties
    (Eskişehir Teknik Üniversitesi, 2018) Ünsal, Elif; Şahin, Hasan
    In this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated byperforming the first principle calculations based on density functional theory. We found that the characteristic properties ofthe monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 hasdistorted 1T phase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate thatthe full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 areseparated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the resultsindicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performingthe electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a directto indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.