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: 28Citation - Scopus: 28Enhanced Stability of Single-Layer W-Gallenene Through Hydrogenation(American Chemical Society, 2018) Badalov, S. V.; Yağmurcukardeş, Mehmet; Peeters, François M.; Şahin, HasanUsing density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.Article Citation - WoS: 3Citation - Scopus: 3Monolayer Aste2: Stable Robust Metal in 2d, 1d and 0d(Wiley, 2018) Badalov, S. V.; Kandemir, Ali; Şahin, HasanThe structural, phononic, and electronic properties of the monolayer structures of AsTe2 are characterized by performing density functional theory (DFT) calculations. Total energy optimization and phonon calculations reveal that single layers of the 2H-AsTe2 and 1T-AsTe2 phases form dynamically stable crystal structures. Electronic structure analysis also shows that both 2H and 1T phases have nonmagnetic metallic character. It is also predicted that the metallic nature of the ultra-thin both 2H-AsTe2 and 1T-AsTe2 structures remain unchanged even under high biaxial strain values. For further examination of the dimensionality effect in the robust metallicity in 2D AsTe2 phases, electronic characteristics of 1D nanoribbons and 0D quantum dots are also investigated. It is found that independent from the dimension and crystallographic orientations 0D and 1D structures of 2H- and 1T-AsTe2 structures have metallic behavior. It is found that single layers of AsTe2 are quite promising materials for nanodevice applications owing to the robust metallic character.Article Citation - WoS: 110Citation - Scopus: 109Structural, Electronic and Phononic Properties of Ptse2: From Monolayer To Bulk(IOP Publishing Ltd., 2018) Kandemir, Ali; Akbalı, Barış; Kahraman, Z.; Badalov, S. V.; Özcan, Mehmet; İyikanat, Fadıl; Şahin, HasanThe layer dependent structural, electronic and vibrational properties of the 1T phase of two dimensional (2D) platinum diselenide are investigated by means of state-of-the-art first-principles calculations. The main findings of the study are: (i) monolayer platinum diselenide has a dynamically stable 2D octahedral structure with 1.66 eV indirect band gap, (ii) the semiconducting nature of 1T-PtSe2 monolayers remains unaffected even at high biaxial strains, (iii) top-to-top (AA) arrangement is found to be energetically the most favorable stacking of 1T-PtSe2 layers, (iv) the lattice constant (layer-layer distance) increases (decreases) with increasing number of layers, (v) while monolayer and bilayer 1T-PtSe2 are indirect semiconductors, bulk and few-layered 1T-PtSe2 are metals, (vi) Raman intensity and peak positions of the A1g and Eg modes are found to be highly dependent on the layer thickness of the material, hence; the number of layers of the material can be determined via Raman measurements.