Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği

Permanent URI for this collectionhttps://hdl.handle.net/11147/4719

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Institution Author: search.filters.institutionAuthor.Şahin, HasanScopus Q: search.filters.scopusQuartile.Q3

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  • Article
    Citation - WoS: 3
    Citation - Scopus: 3
    Monolayer Aste2: Stable Robust Metal in 2d, 1d and 0d
    (Wiley, 2018) Badalov, S. V.; Kandemir, Ali; Şahin, Hasan
    The 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: 12
    Citation - Scopus: 11
    Theoretical and Experimental Investigation of Conjugation of 1,6-Hexanedithiol on Mos2
    (IOP Publishing Ltd., 2018) Gül, Aytaç; Bacaksız, Cihan; Ünsal, Emre; Akbalı, Barış; Tomak, Aysel; Zareie, Hadi M.; Şahin, Hasan
    We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDT structure is changed upon conjugation of HDT on MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2.