Browsing by Author "Peeters, F. M."

Now showing items 1-11 of 11

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

      Peelaers, H.; Durgun, Engin; 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 ...

    • Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications 

      Demiroğlu, İ.; Peeters, F. M.; Gülseren, Oğuz; Çakır, D.; Sevik, C. (American Chemical Society, 2019)
      The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali ...

    • 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 ...

    • Bilayer SnS2: tunable stacking sequence by charging and loading pressure 

      Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R. T.; Peeters, F. M.; Sahin, H. (American Physical Society, 2016-03)
      Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of ...

    • Gate induced monolayer behavior in twisted bilayer black phosphorus 

      Sevik, C.; Wallbank, J. R.; Gülseren, O.; Peeters, F. M.; Çakir, D. (IOP Publishing, 2017)
      Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the ...

    • In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions 

      Aierken, Y.; Sevik, C.; Gülseren, Oğuz; Peeters, F. M.; Çakir, D. (Institute of Physics Publishing, 2018)
      There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the ...

    • Mo2C as a high capacity anode material: a first-principles study 

      Çakir, D.; Sevik, C.; Gülseren, O.; Peeters, F. M. (Royal Society of Chemistry, 2016)
      The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. ...

    • Monolayers of MoS2 as an oxidation protective nanocoating material 

      Sen, H. S.; Sahin, H.; Peeters, F. M.; Durgun, Engin (AIP Publishing, 2014-08-26)
      First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS2 monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the ...

    • MXenes/graphene heterostructures for li battery applications: a first principles study 

      Aierken, Y.; Sevik, C.; Gülseren, Oğuz; Peeters, F. M.; Çakir, D. (Royal Society of Chemistry, 2018)
      MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this ...

    • 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 ...

    • Realization of a p-n junction in a single layer boron-phosphide 

      Çakır, D.; Kecik, D.; Sahin, H.; Durgun, Engin; Peeters, F. M. (Royal Society of Chemistry, 2015)
      Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on ...