The number density effect of N-substituted dyes on the TiO₂ surface in dye sensitized solar cells: a theoretical study

Abstract

The bulky of the donor moiety reduces the number density of the adsorbed Dye3 on the surface dramatically, corresponding to poorer energy conversion efficiency of 3.91% in Dye3 compared to the significantly better performance of 5.45% in Dye2.

The influence of noncovalent interactions in metal‐free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study

“…The calculated results revealed that phosphazene containing dyes 2 , 4 , 6 , 8 , and 10 have larger μ normal and n c values than corresponding dyes 1 , 3 , 5 , 7 , and 9 (Table ). We have also extended our study with dye−(TiO 2 ) 38 cluster model which has been demonstrated reliable simulation of the dye–TiO 2 surface . In this case we have also observed that the dye 2 −(TiO 2 ) 38 system has larger μ normal value than the dye 1 −(TiO 2 ) 38 (Figure ).…”

“…We have also extended our study with dye2(TiO 2 ) 38 cluster model which has been demonstrated reliable simulation of the dye-TiO 2 surface. [65][66][67][68] In this case we have also observed that the dye 22(TiO 2 ) 38 system has larger l normal value than the dye 12(TiO 2 ) 38 ( Figure 6). Thus, it is expected that dyes 2, 4, 6, 8, and 10 have an advantage in terms of V oc than the dyes 1, 3, 5, 7, and 9.…”

In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

“…It is observed that for dyes of respective chemical classes the calculated results have comparable tendencies with the standard dyes in mentioned experimental conditions. 32 The trend of maximum absorption wavelength is: THQ5>THQ8>THQ7>THQ9>THQ1>THQ2>THQ3 for tetrahydroquinoline, NDI4>NDI10>NDI8>NDI7>NDI3>NDI1 >NDI6 for N,N′-dialkylaniline and IND3>IND5>IND10>IND9> IND7>IND4>IND2 for indoline dyes. This drift reveals red-shift and the absorption intensity amplification with the increase of electron-donating ability of donor groups in those designed dyes.…”

Push‐Pull N‐Annulated Perylene‐Based Sensitizers for Dye‐Sensitized Solar Cells: Theoretical Property Tuning by DFT/TDDFT

“…The results indicate that D1 , with its bulky triphenylamine donor group covers a greater area on the TiO 2 surface compared to D2 or D3 . The J sc value decreases with decreasing density of dye adsorbed on the surface . Consequently, D2 and D3 dyes, with their smaller projected areas, show greater promise as efficient donors for our sensitizers.…”