Tuning the charge transfer and optoelectronic properties of tetrathiafulvalene based organic dye-sensitized solar cells: a theoretical approach

Abstract

Here, we have designed a series of dyes following the donor–π–acceptor (D–π–A) architecture by incorporating TTF as the donor unit and PTZ, DPP and QNX as the acceptor units, along with the thiophene unit as a π-bridge.

Effect of regio-specific arylamine substitution on novel π-extended zinc salophen complexes: density functional and time-dependent density functional study on DSSC applications

“…The molecular design with dual anchor 17,[35][36][37]39 have proven to improve stability on TiO 2 surface as well as performance parameters such as V OC . 38,51 Fig. 3 displays the atom-by-atom superimposition of ZSC dyes optimized at B3LYP/6-311G(d,p) level of theory.…”

Hopping transport in perylene diimide based organic solar cells: a DFT approach

“…We have calculated the values of IP( v ), IP( a ), EA( v ) and EA( a ) using the following equations: 46,47 IP( v ) = E + ( M °) − E °( M °),IP( a ) = E + ( M + ) − E °( M °),EA( v ) = E °( M °) − E − ( M °),EA( a ) = E °( M °) − E − ( M − ),where E °, E + , and E − represent the energies of the molecules in the neutral, cationic and anionic states, respectively. Similarly, M °, M + , and M − represent the neutral, cationic and anionic geometries of the molecules, respectively.…”

“…In addition to IP and EA, l also serves as a key parameter for determining the energy barrier of the charge injection process of organic polymers. 46 We have calculated the values of IP(v), IP(a), EA(v) and EA(a) using the following equations: 46,47…”

“…Initially, the distance between the center of the donor and acceptor has been fixed to 3.5 Å. 47 We have carried out the geometry optimization of the designed D/A complexes at the B3LYP-D3/6-31G(d) level of theory and studied their absorption properties at the CAM-B3LYP/6-31G(d) level of theory. The optimized structures of the designed D/A complexes are presented in Fig.…”

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

“…However, it also have signicant contribution towards determination of the reorganization energies (l) and charge transport process. 2,70 The pictorial representation of dihedral angles f 1 and f 2 is provided in Fig. 3.…”