Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor

• New indigo based dyes were designed.
• Non-linear optical and absorption spectra were calculated.
• Structural modification was used to enhance the NLO response.
• Newly designed dyes showed high non-linear optical response as compare with indigo.

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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