Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1159, Issue -, Pages 1-6Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2019.04.008
Keywords
Organic dyes; Dye-sensitized solar cells; Di-substituted donor; Density functional theory; Triphenylamine; Carbazole
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Funding
- Deanship of Scientific Research at King Khalid University (KKU) [R.G.P.2/44/40]
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This study has been performed to understand the effect of donor strength on photovoltaic performance of Dye-sensitized Solar Cells (DSSCs). For this purpose, Density Functional Theory (DFT) and time domain DFT calculations were carried out. The results reveal that triphenylamine based Dye 2 and carbazole based Dye 4 with di-substituted donor moieties showed red shifted absorption wavelengths, higher oscillator strength and improved electron injection leading to the larger short-circuit photocurrent density (J(SC)). It is expected that these dyes might show larger open-circuit photovoltage (V-OC) as well. These results disclose that di-substitution of the donor moiety would be an efficient strategy to enhance J(SC) and V-OC for better light to power conversion efficiency in DSSCs.
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