Physics / Fizik

Permanent URI for this collectionhttps://hdl.handle.net/11147/6

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Author: search.filters.author.Yağmurcukardeş, MehmetWoS Q: search.filters.wosQuartile.Q3

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  • Article
    Citation - WoS: 15
    Citation - Scopus: 15
    Vertical van der waals heterostructure of single layer InSe and SiGe
    (American Chemical Society, 2019) Eren, İsmail; Özen, Sercan; Sözen, Yiğit; Yağmurcukardeş, Mehmet; Şahin, Hasan
    We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications.
  • Article
    Citation - WoS: 105
    Citation - Scopus: 105
    Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide
    (American Institute of Physics, 2015) Yağmurcukardeş, Mehmet; Şahin, Hasan; Kang, J.; Torun, E.; Peeters, François M.; Senger, Ramazan Tuğrul
    In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.