Theoretical Investigation of Aniline-Based Dyes to Improve The Efficiency of Solar Cells
|International Journal of Applied Chemistry|
|© 2020 by SSRG - IJAC Journal|
|Volume 7 Issue 2|
|Year of Publication : 2020|
|Authors : Imelda, Emriadi, Hermansyah Aziz, Adlis Santoni, Rifno Gusfri Ramadhan, Riska Astin Fitria|
How to Cite?
Imelda, Emriadi, Hermansyah Aziz, Adlis Santoni, Rifno Gusfri Ramadhan, Riska Astin Fitria, "Theoretical Investigation of Aniline-Based Dyes to Improve The Efficiency of Solar Cells," SSRG International Journal of Applied Chemistry, vol. 7, no. 2, pp. 75-80, 2020. Crossref, https://doi.org/10.14445/23939133/IJAC-V7I2P111
Dye-Sensitized Solar Cells (DSSCs) is the efficient third generation of solar cells due to their low production cost and eco-friendly feature. This research studied D-π-A dye type with aniline donor chain and formic acid acceptor chain, continued by varying the πconjugation chain with butadiene, cyclopentadiene, pyrrole, furan, thiophene as well as the addition of electron-withdrawing group (-NO2) and electrondonating group (-C2H3). This study used Gaussian 16W and Gauss View 6.0 program package through the measurement method of DFT and TD-DFT as well as the basis set of B3LYP/6-31G. The analysis descriptors were HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies, bandgap (∆E), HOMO and LUMO contours, excitation energy (Eeks) and excitation wavelength (λeks), oscillator strength (f) and LHE (Light-Harvesting Efficiency). According to the study results, it has been acquired that the dye with pyrrole chain π-conjugation produced the best efficiency of light-harvesting. The presence of an electron-donating group of -CH=CH2 and an electronwithdrawing group of -NO2 can generate more efficiency of the dye light-harvesting. It has been concluded that the type of aniline-based D-π-A dye was efficient to be used as the sensitizer on DSSCs.
Aniline, DSSCs, D-π-A Type, DFT, TD-DFT
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