Now showing items 1-5 of 5

    • First principles study of electronic and mechanical properties of molybdenum selenide type nanowires 

      Çakir, D.; Durgun, Engin; Gülseren, O.; Çıracı, Salim (American Physical Society, 2006)
      Using the first-principles plane-wave pseudopotential method within density functional theory, we have systematically investigated structural, electronic, and mechanical properties of M2 Y6 X6, Y6 X6 (X=Se,Te,S; Y=Mo,Cr,W; ...
    • 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. ...
    • 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 ...