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DFT, DFTB and TD-DFT theoretical investigations of p-conjugated molecules based on thieno[2,3-b] indole for dye-sensitized solar cell applications
(Elsevier, 2022)
In this study, the electrochemical, photovoltaic and absorption properties of the new designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-pi-A architecture, before and after binding to the ...
DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells
(Springer, 2020)
The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...
Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material
(ELSEVIER GMBH, 2019)
1,4-Bis[2-(3-N-ethylcarbazoryl)-vinyl]benzene (BCzVB) organic molecule in different solvents have been performed to explore its electronic structure and photophysical properties using solution technique and quantum chemistry ...
Electronic Transport and Non-linear Optical Properties of Hexathiopentacene (HTP) Nanorings: A DFT Study
(Springer, 2020)
The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy ...
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 ...
