Yazar "Göktaş, Fahrettin" için listeleme
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3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (Springer, 2020)In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V ... -
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (Elsevier B.V., 2022)We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ... -
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study
Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (Elsevier B.V., 2020)In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne. By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne based on size. Higher binding energies with ...
