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

Abstract

Global energy consumption has increased due to population growth and economic development.

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

“…The coplanarity conformation of molecules is an essential factor that facilitates electron transport from the donor segment to the acceptor element through the 𝜋linker unit. [37,38] The necessary bond lengths (d 1 , d 2 , and d 3 ) and dihedral angles (𝜃 1 and 𝜃 2 , and 𝜃 3 ) in the ground state are indicated in Table 2. We define d 1 (𝜃 1 ) as the bond length (dihedral angle) betwixt the additional donor D i and 𝜋-spacer, and 𝜃 2 (d 2 ) shows the dihedral angle and distance betwixt the cycles of 𝜋spacer.…”

Effect of 3,4‐ethylenedioxythiophene (EDOT) as Bridged Spacer on DSSC and Non Linear Optical (NLO) Properties: A DFT Approach

“…The findings of these calculations can be used to produce exceptionally efficient sensitizers. The effect of adding alternative substituents to the donor, lengthening the conjugation, adding auxiliary acceptors, stiffening the sensitizer, adding substituents to the coumarin unit, and/or changing the spacer attached to the sensitizer has been studied in the past using DFT [26–37] . The geometry is assessed from the optimized geometry, and the resulting DSSC efficiency is then correlated.…”

“…The effect of adding alternative substituents to the donor, lengthening the conjugation, adding auxiliary acceptors, stiffening the sensitizer, adding substituents to the coumarin unit, and/or changing the spacer attached to the sensitizer has been studied in the past using DFT. [26][27][28][29][30][31][32][33][34][35][36][37] The geometry is assessed from the optimized geometry, and the resulting DSSC efficiency is then correlated. To date, a variety of donors have been identified for improving electron transport and hence DSSC efficiency.…”

“…In the last few decades, density functional theory (DFT) has become an important research tool. Many DSSC sensitizers have been investigated using DFT [26–38] . The findings of these calculations can be used to produce exceptionally efficient sensitizers.…”

“…The geometry is assessed from the optimized geometry, and the resulting DSSC efficiency is then correlated. To date, a variety of donors have been identified for improving electron transport and hence DSSC efficiency [26–37] . Because of the qualities indicated in the previous section, coumarin dyes have been the most popular donors for DSSC sensitizers.…”