DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell

Mirella Fonda Maahury,Yusthinus Thobias Male,Muhamad Abdulkadir Martoprawiro

doi:10.20884/1.jm.2020.15.2.592

Mirella Fonda Maahury, Yusthinus Thobias Male + Show 1 more

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https://doi.org/10.20884/1.jm.2020.15.2.592

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Journal: Molekul	Publication Date: Jul 27, 2020
Citations: 4	License type: CC BY 4.0

Affiliation: University of Pattimura, Bandung Institute of Technology

Abstract

Computational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are performed using Density Functional Theory (DFT) with B3LYP functional and 6-31G(d,p) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All calculations are carried out in the gas phase. Geometry optimization results show that Indigo has a planar structure, whereas leuco-indigo structure is not planar. Leuco-indigo absorption wavelength is shorter than indigo. The density of HOMO and LUMO is spreading throughout the molecule. The density of electrons at LUMO extends to the anchoring group. Based on excitation energy, absorption wavelength, excitation composition, and HOMO-LUMO density, it can be concluded that indigo has the potential to be applied in dye-sensitized solar cell (DSSC)

Highlights

Indigo dye is an organic compound with a distinctive blue color
Indigo was a natural dye extracted from the leaves of an indigo plant (Indigofera tinctoria L.), and this process was important economically because blue dyes were once rare in the past
Indigo and leuco-indigo can be applied as active material in the dye-sensitized solar cell

Summary

Introduction

Indigo dye is an organic compound with a distinctive blue color. Historically, indigo was a natural dye extracted from the leaves of an indigo plant (Indigofera tinctoria L.), and this process was important economically because blue dyes were once rare in the past. Indigo and leuco-indigo can be applied as active material in the dye-sensitized solar cell. Indigo and leuco-indigo, as active material in a dyesensitized solar cell, can be investigated using a computational method. Computational research has been carried out on indigo and its derivatives compound as active material in dye-sensitized solar cells.

Results

Conclusion