Pyrrole – Best additional spacers for azo based dye sensitized solar cells: A computational study

A quantum chemical study: thoughtful exploration for optimal donors in Y-type dual donor-based dye sensitizers

“…[48][49][50][51][52][53][54] To further increase the efficiency, researchers have been working on the effect of the dual nature of the different components. The additional spacer effect on the dye sensitizer showed an effective change in the efficiency for n-type 20 and p-type 55 dye sensitizers, as shown by our group in recent years. Similarly, different researchers have also studied the effect of dual donors and dual acceptors.…”

“…This will highly affect the electron flow from the donor to the acceptor for the dye sensitizers and will directly affect the power conversion efficiency. The efficiency of a dye in a dye sensitized solar cell is directly affected by thermodynamic parameters such as light harvesting efficiency (LHE), the free energy of dye injection (DG inject ), regeneration (DG reg ), and charge recombination (DG CRE ) as described in our previous works [18][19][20]26 and also in Section 2. The short circuit current density can also be calculated with the values of the LHE and DG inject , as discussed previously by R. K. Kanaparthi et al 65 The light harvesting efficiency depends on the oscillator strength of the dye at the absorption maxima.…”

“…[2][3][4][5] Even though ruthenium-based DSSCs, initially pioneered by Gra ¨tzel, remain the leading and most effective dye sensitizers, [6][7][8][9][10][11][12][13][14] several studies have been conducted in recent years on abundant metal dyes [15][16][17] and metal-free organic dyes. [18][19][20] These alternative dye options have garnered significant attention in the scientific community, with research efforts focusing on their potential as viable substitutes. Typically, a metal-free organic dye comprises a donor, spacer, and acceptor component, which can be immobilized on a semiconductor surface to create an effective sensitizer for solar cell devices.…”

“…These include their affordability, ease of synthesis at the laboratory level, efficient conversion of sunlight into electricity, and high molar absorption coefficient, contributing to their good performance. 18,[20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35] Improving the efficiency of such a system is a challenging and exciting task. Also, it can be time-consuming for a simple synthetic approach, so theoretical calculations/molecular modeling approaches have been critical for designing the dye sensitizers specifically.…”

“…Our group has been working on the modeling of such designs of dye sensitizers for the last few years involving the modifications in the donors, spacers, and acceptors. 18,20,27 Our group also worked on the effect of additional electronwithdrawing/electron-donating groups at different positions of a selected dye sensitizer. 19,36 Such modifications showed an effective change in the efficiency of several metal-free dye sensitizers as revealed by us as well as different researchers over the ages based on the considerable changes of donors, 26,27,[37][38][39][40][41] spacers [42][43][44][45][46][47] and acceptors.…”