Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

New Π-Conjugated Oligomers Based on Pyrrole and Anthracene for Applications in Organic Electronics Devices

“…The copolymer ANT-PPY has been synthesized according to a procedure reported in one of our previous papers [19]. It is commonly believed that DFT (Density Functional Theory) theoretical methods are capable to predict the geometries [20] as well as the electronic and vibrational properties of the copolymer ANT-PPY studied in integral agreement with the experimental data [21][22][23][24][25][26][27][28]. In this work, the optical absorption spectra were calculated in aqueous phase in the presence of solvent chloroform (HPLC).…”

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

“…where E dye denes the oxidation potential of the molecule in the neutral state (E dye = −E HOMO ), and E 00 denotes the vertical transition energy corresponding to the l max . 80 The driving force for dye regeneration denoted by the symbol DG reg can be expressed as follows:…”

“…The value of E dye* may be computed in the following manner: 79 E dye* = E dye − E 00 where E dye defines the oxidation potential of the molecule in the neutral state ( E dye = − E HOMO ), and E 00 denotes the vertical transition energy corresponding to the λ max . 80 …”

Theoretical design of D-π-A system new dyes candidate for DSSC application

“…However, the separation of charges is directly related to the positioning of the energy levels between the molecule of the dye and other nanoparticles. The excited state S* of the dye is greater than the limit of the TiO 2 conduction band; and (level 1) of this dye is lower than the chemical potential of the redox iodide/tri-iodide pair (I À /I 3 -)in the electrolyte [22]. These two are now an energetic driving force for the separation of electrons and holes.…”