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Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)
The electronic structure, structural and optical properties of a carbon nanotube (CNT) and silicon (Si), nickel (Ni), boron (B) and nitrogen (N)-doped CNTs have been investigated by density functional theory (DFT) simulations. ...
Evaluation of electronic transport and optical response of two-dimensional Fe-doped TiO2 thin films for photodetector applications
(Elsevier GmbH, 2020)
We have carried out the structural, electronic and optical properties of Iron (Fe)-doped TiO2 thin films by sol-gel technique. The results reveal that the thin films form in a granular structure where particle-like grains ...
A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
(Springer, 2020)
In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of ...
3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
(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 ...
