Now showing items 1-13 of 13

    • Ab initio study of hydrogenic effective mass impurities in Si nanowires 

      Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D. I.; Ghosez, P.; Van De Walle C. G.; Peeters, F. M. (Institute of Physics Publishing, 2017-01)
      The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly ...
    • Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 

      Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F. M. (American Institute of Physics Inc., 2016)
      Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are ...
    • Characterization of platinum nitride from first-principles calculations 

      Yıldız, A.; Akıncı, Ü.; Gülseren, O.; Sökmen, İ. (Institute of Physics Publishing, 2009)
      We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations ...
    • Electronic structure of half-metallic ferromagnet Co2MnSi at high-pressure 

      Gökoǧlu, G.; Gülseren, O. (Springer New York LLC, 2010)
      In this study, first principles calculation results of the half-metallic ferromagnetic Heusler compound Co2MnSi are presented. All calculations are based on the spin-polarized generalized gradient approximation (σ-GGA) of ...
    • First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons 

      Kuloglu, A. F.; Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel (Elsevier, 2013)
      The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band ...
    • Investigation of new two-dimensional materials derived from stanene 

      Fadaie, M.; Shahtahmassebi, N.; Roknabad, M. R.; Gulseren, O. (Elsevier, 2017-09)
      In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are ...
    • Magnetization of graphane by dehydrogenation 

      Şahin, H.; Ataca, C.; Ciraci, S. (AIP Publishing, 2009)
      Using first principles calculations, we show that each hydrogen vacancy created at graphane surface results in a local unpaired spin. For domains of hydrogen vacancies the situation is, however, complex and depends on the ...
    • N-structure based on InAs/AlSb/GaSb superlattice photodetectors 

      Hostut, M.; Alyoruk, M.; Tansel, T.; Kilic, A.; Turan, R.; Aydinli, A.; Ergun, Y. (Academic Press, 2015)
      We have studied the theoretical and experimental properties of InAs/AlSb/GaSb based type-II superlattice (T2SL) pin photodetector called N-structure. Electronic properties of the superlattice such as HH-LH splitting energies ...
    • Peculiar piezoelectric properties of soft two-dimensional materials 

      Sevik, C.; Çakır, D.; Gülseren, O.; Peeters, F. M. (American Chemical Society, 2016-06)
      Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first-principles ...
    • The response of mechanical and electronic properties of graphane to the elastic strain 

      Topsakal, M.; Cahangirov, S.; Ciraci, S. (AIP Publishing LLC, 2010)
      Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson’s ratio values are found to be smaller ...
    • Spintronic properties of zigzag-edged triangular graphene flakes 

      Şahin, H.; Senger, R. T.; Ciraci, S. (AIP Publishing LLC, 2010)
      We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of ...
    • Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers 

      Yelgel, C.; Yelgel, Ö. C.; Gülseren, O. (American Institute of Physics Inc., 2017)
      In this study, we investigate the structural and electronic properties of MoS2, WS2, and WS2/MoS2 structures encapsulated within hexagonal boron nitride (h-BN) monolayers with first-principles calculations based on density ...
    • Two-and one-dimensional honeycomb structures of silicon and germanium 

      Cahangirov, S.; Topsakal, M.; Aktürk, E.; Şahin, H.; Ciraci, S. (American Physical Society, 2009)
      First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures. Similar ...