The enhanced efficiency to 3.6% based on organic dye as donor and Si/TiO2 acceptor bulk hetero-junction solar cells

Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

“…The 6-311++G(d,p)(5D,7F) basis set was employed to predict the molecular structure and vibrational wave numbers [26][27][28][29][30][31]. Molecular geometries were fully optimized by Berny's optimization algorithm using redundant internal coordinates.…”

Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide

“…The wave number values computed at the HartreeFock level contain known systematic errors due to the negligence of electron correlation [24] and a scaling factor value of 0.8929 is used for the wavenumbers obtained by HF method. The DFT hybrid B3LYP functional and SDD methods tend to overestimate the fundamental modes; therefore scaling factor of 0.9613 has to be used for obtaining a considerably better agreement with experimental data [24][25][26][27]. The Stuttgart/Dresden effective core potential basis set (SDD) [28] was chosen particularly because of its advantage of doing faster calculations with relatively better accuracy and structures [29].…”

Electro-optical and charge injection investigations of the donor-π-acceptor triphenylamine, oligocene–thiophene–pyrimidine and cyanoacetic acid based multifunctional dyes

“…In our previous study, we found the measured V oc 0.53 and 0.60 V for 2-{4-[2-(4-hydroxy benzylidene)hydrazino]phenyl}ethylene-1,1,2-tricarbonitrile (dye2) and hydrazone 2-{4-[2-(2-hydroxybenzylidene)hydrazi no]phenyl}ethylene-1,1,2-tricarbonitrile (dye1) with efficiencies of 3.58% and 2.76%, respectively. The superior efficiency in hydrazone dye2 was observed due to the larger J sc and FF values (Al-Sehemi et al, 2014). On the other hand, it is expected that higher LHE and DG inject would lead to result in efficient devices due to the improved J sc .…”