DFT and TD-DFT Calculations of Some Metal Free Phthalonitrile Derivatives for Enhancement of the Dye Sensitized Solar Cells

TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives

The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...

Towards metal free counter electrodes for dye-sensitized solar cells

Aalto University, P.O. Box 11000, FI-00076 Aalto www.aalto.fi Author Syed Ghufran Hashmi Name of the doctoral dissertation Towards metal free counter electrodes for dye-sensitized solar cells Publisher School of Science Unit Department of Applied Physics Series Aalto University publication series DOCTORAL DISSERTATIONS 41/2014 Field of research Photovoltaics, Micro and nanotechnology, Renewable...

DFT-TDDFT Computational Study of Three Different Chlorophyllous as Dye sensitized solar cells (DSSCs)

Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

Characterization of High-Performance Organic Dyes for Dye- Sensitized Solar Cell: A DFT/TDDFT Study