Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 21Citation - Scopus: 21Prediction of Monoclinic Single-Layer Janus Ga2tex (x = S and Se): Strong In-Plane Anisotropy(American Physical Society, 2021) Yağmurcukardeş, Mehmet; Moğulkoç, Yeşim; Akgenç, Berna; Moğulkoç Aybey; Peeters, François M.By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity.Article Citation - WoS: 57Citation - Scopus: 61Electronic and Optical Properties of Bilayer Blue Phosphorus(Elsevier Ltd., 2016) Moğulkoç, Yeşim; Modarresi, Mohsen; Moğulkoç, Aybey; Çiftci, YaseminWe investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB Hamiltonian for monolayer and bilayer blue phosphorus by using the DFT results. The variation of energy band gap with applied external electric field for two different stacks of bilayer blue phosphorus are also shown. We examine the linear response of the systems due to the external electromagnetic radiation in terms of the dielectric functions in the DFT theory. The relatively large electronic band gap and possibility of exfoliation form bulk structure due to weak interlayer coupling, make blue phosphorus an appropriate candidate for future electronic devices.