AI Article Synopsis
- Researchers investigated indigo-based dyes to assess their non-linear optical (NLO) properties using density functional theory (DFT).
- They developed new dyes (IM-Dye-0, IM-Dye-1, IM-Dye-2, IM-Dye-3) and found that their HOMO-LUMO energy gaps were smaller, and their absorption maxima were significantly red-shifted compared to traditional indigo dye.
- The high NLO response of these new dyes suggests they could be highly effective for NLO applications, guiding future experimental synthesis of similar compounds.
Article Abstract
In this study, indigo based dyes with high non-linear optical response have been investigated. Density functional theory (DFT) was used to study non-linear optical properties of indigo and newly designed dyes (IM-Dye-0, IM-Dye-1, IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. The HOMO-LUMO energy gaps of newly designed dyes were smaller as compare with indigo dye. Absorption maxima of newly designed dyes strongly red shifted as compare with indigo dye. High non-linear optical (NLO) response of newly designed dyes revealed that these materials would be excellent for NLO applications. This theoretical approach of designing will pave the way for experimentalists to synthesize high response NLO compound.
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| http://dx.doi.org/10.1016/j.saa.2014.12.038 | DOI Listing |
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