Experimental and theoretical studies of the electrochemical properties of mono azo dyes derived from 2-nitroso-1- naphthol, 1-nitroso-2-naphthol, and C.I disperse yellow 56 commercial dye in dye-sensitized solar cell

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

“…The overlapping integral of the hole–electron distribution can be used to identify a transition mode in a local excitation (LE) and the space between the centroid of the hole and electron is a pointer to the charge transfer of the present transition mode. Some of the hole–electron excitation parameters are; the Sr index which gives the overlap of the electron and hole, the D index which gives the overall magnitude of charge transfer length, the T -index which measures the separation extent of the hole and electron in charge transfer direction, 12,34 the H index which reflects the breath of the average distribution of hole and electron, the hole delocalization index (HDI), and the electron delocalization index (EDI) are calculated and given in Table 3 . In all the studied dyes, dye A has the highest D index value with S 0 → S 2 and S 0 → S 3 having values of 3.30 Å and 3.57 Å therefore referred to as charge transfer, CT excitation.…”

“… 49 A dye having high efficiency must possess a strong and broad absorption band over the visible light (400–800 nm). 50 The optimized absorption spectra for the UV-vis in the gas, water, acetone and ethanol phases are displayed in Fig. S4 † and their values are listed in Table 7 , respectively.…”

“…A DSSC typically consists of five components, which are: the molecular dye that absorbs sunlight, a wide band gap semi-conductor (TiO 2 ), a redox electrolyte [usually the (I − /I 3 − ) redox couple], a counter electrode (typically a piece of glass coated with platinum) and a porous layer which acts as the anode made from titanium dioxide nanoparticles. 12–16 The molecular dyes are sensitized by sunlight and electron injection occurs; the excited electrons flow into the conduction band of the semiconductor. The electrons from the TiO 2 , flow to the transparent electrode where they complete the circuit and power the load.…”

“…The choice of these four dyes is because of their high absorption property to light which is due to their reactive moiety and high molar extinction coefficient which ranges between 1.2 × 10 4 to 7.6 × 10 4 L mol −1 cm −1 as recently reported by Odey and coworkers. 12 Herein, the synthesis, characterization through spectroscopic investigations (FT-IR, UV/vis, and NMR), DFT, and TD-DFT studies of the photovoltaic performances which includes: short circuit current density ( J SC ), light harvesting efficiency (LHE), charge injection efficiency, injection driving force, oxidation potential of the dye at excited and ground states, dye regeneration energy, open circuit voltage ( V OC ), and reorganization energy parameters along with detail frontier molecular orbital, natural bond orbital, global reactivity descriptors, density of states, absorption and solvatochromism for the investigation of the HOMO–LUMO energies, second order perturbation energies, structure reactivity, contributions of molecular orbitals, the response to light of the different structures in different phases of media respectively and potential energy distribution analysis (VEDA) of four novel reactive azo dyes were presented.…”

Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon

“…Quantum chemical methods and molecular modeling techniques enable the definition of a large number of molecular and local quantities characterizing the reactivity, shape, and binding properties of a complete as well as of molecular fragments and substituents. In this work, chemical quantum descriptors such as chemical hardness (η), softness (σ), chemical potential (μ), and electrophilicity index (ω) have been estimated by an approximation method . According to the approximation, the ionization potential and the electron affinity are approximately equal to the negative of the HOMO and LUMO energies, respectively, as shown in eqs and . …”