Simple dyes for sensitized solar cells based on hexahydrocyclopentaindole: influence of structure on the photophysical properties of cells

Mikhailov, M. S.; Ustimenko, O. O.; Gudim, N. S.; Mikhalchenko, L. V.; Knyazeva, E. A.; Kan, B.; Duan, T.; Chen, Y.; Rakitin, O. A.

doi:10.1007/s11172-024-4124-y

Cited by 2 publications

(1 citation statement)

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“…[27][28][29] Such properties make it attractive building blocks for designing of efficient and stable π-spacers in DSSCs that prompted us to design fascinating dye sensitized solar cells by tailoring πconjugated system of dithienoborpin molecules taking an advantage of push-pull approach. After the screening of πspacers, we have selected better π-spacers and then replaced the donor triphenylamine group with 10-butyl-10Hphenothiazine, [30] 9-butyl-9,9a-dihydro-4aH-carbazole, [31] 4-(ptolyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole, [32] tetra methyl substituted julolidine. [33] In the present investigation, we also analyse frontier molecular orbital's diagram, partial density of states and molecular electrostatic potential to examined the efficiency of designed π-spacers for solar harvesting energy.…”

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confidence: 99%

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Kumar,

Singh

2024

ChemistrySelect

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We have designed a series of donor‐π‐acceptor (D‐π‐A) based metal‐free organic dyes to improve the power conversion efficiency of dye‐sensitized solar cells (DSSCs) and optoelectronic properties. Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) simulations have been performed to calculate the electronic and optical properties. The reduction of band gap is observed from 2.33 eV to 1.60 eV when we have strategically figure out the suitable π‐bridge. The band gaps 1.53 eV were observed with strong donor group. The ground and excited state oxidation potential, normal dipole moment, light harvesting efficiency, maximum absorption wavelength and electron injection properties were calculated for the designed dyes. Upon the screening of the π‐bridge, we have substituted the reference triphenylamine (TPA) donor group with other best‐known donor. The cyanoacrylic acid group was chosen as the acceptor group for designed dye molecules.The simulated absorption spectra show a bathochromic shift from 435 nm to 817 nm that infers the effect of such variation of the π‐bridging group. The rational designing of high‐performance organic‐based dye sensitizer molecule embark on the scientific community towards the advancement of renewable energy technologies

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