Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications

Nithya, R.; Senthilkumar, K.

doi:10.1039/c4cp02694b

Cited by 37 publications

(10 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Electron injection occurs very rapidly in these systems, and there has been experimental evidence that the electron transfer event occurs much faster than the vibrational relaxation of the dye [25][26][27]. Therefore, the charge transfer can be assumed to take place from an unrelaxed excited state, and ΔG inject can be estimated by [28,29]:…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Electronic effects on a D-π-A organic sensitizer upon heteroatom substitutions in the π-bridge

Smith

Shuford

2017

Journal of Photochemistry and Photobiology A: Chemistry

View full text Add to dashboard Cite

Organic donor-pi-acceptor sensitizers are a promising path to achieving cheaper and more efficient dye sensitized solar cells. The π-bridge plays an important part in the photovoltaic properties of the dye, and sulfur systems, like thiophene, have been favorites for this role. We aim to investigate the change in photovoltaic properties for systems that utilize heteroatoms besides sulfur. Using density functional theory, we have investigated the spectroscopic and electronic properties of the D5 organic dye upon heteroatom substitution for sulfur in the π-bridge. We substituted for sulfur with pnictogens, chalcogens, and various other elements in the second row of the periodic table. We find the larger elements reduce the HOMO-LUMO gap, red shift the absorption spectrum, increase the dipole moment and are energetically favorable for electron injection. In particular, π-bridge systems utilizing selenium or phosphorus, instead of the more prevalent sulfur, could prove to be more efficient based on our analysis of photovoltaic properties.

show abstract

Section: Methodsmentioning

confidence: 99%

“…Obtaining a correct value of ECB is difficult since it is sensitive to experimental conditions. For TiO2, ECB has been shown to equal 4.00 eV [28,30], which will be used for this study.…”

Section: Methodsmentioning

confidence: 99%

Electronic effects on a D-π-A organic sensitizer upon heteroatom substitutions in the π-bridge

Smith

Shuford

2017

Journal of Photochemistry and Photobiology A: Chemistry

View full text Add to dashboard Cite

show abstract

“…compared to urea higher than that 6 times. The dipole moment is one of the important parameters which provide information about the electronic charge distribution in the molecule 20 . The knowledge about the dipole moment of the organic molecule is important while designing the materials for optoelectronic applications.…”

Section: Static Polarizability and Hyperpolarizabilitymentioning

confidence: 99%

Theoretical Investigations of 1,5-Diaminoanthra-quinone Organic Dye Sensitizer for Dye Sensitizer Solar Cell

2016

Chem Sci Trans

View full text Add to dashboard Cite

Based on theoretical calculations, we have studied quinine based dye for the application of Dye Sensitized Solar Cells (DSSCs). The effects of the electron donor-deficient units on the spectra and electrochemical properties have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) approaches. Further, the semiconductor TiO 2 is used as a model to evaluate the photo conversion efficiency of the chosen dye architecture. Results show that amino group acts as a donor and quinine group acts as an electron acceptor. Here, the group combination gives rise to large difference in dipole moment at excited state dipole moment than the ground state. This kind of quinine based metal free organic dye sensitizer is a promising sensitizer for practical DSSCs applications.

show abstract

“…Recently, quinonoidal heterocycles have emerged as promising functional dyestuffs in the fields of organic field‐effect transistors (OFETs), 14 organic photovoltaics (OPV), 15 and dye‐sensitised solar cells (DSCs) 16 . Their unique features include 17–21 deep tinctorial colours despite limited π‐conjugation systems, insensitive to oxygen and water ascribed to low HOMO (highest occupied molecular orbital)/LUMO (lowest unoccupied molecular orbital) energy levels, high molecular planarity, and rigid backbone structures.…”

Section: Introductionmentioning

confidence: 99%

N‐Sulphonatoalkyl indophenine derivatives: Design, synthesis and dyeing properties on wool, silk and nylon fabrics

Cai

Jiang

Cui

et al. 2020

Coloration Technology

View full text Add to dashboard Cite

The importance of quinonoidal planarity in improving the wet fastness of acid dyes was studied in a new series of N‐sulphonatoalkyl‐substituted indophenine derivatives. These derivatives were synthesised via the sulphonatoalkylation reaction of isatins with alkanesultone or sodium bromoalkanesulphonate followed by the indophenine reaction. The effects of the position of sulphonic acid groups, length of the alkyl chain, and electron‐donating/withdrawing groups on geometry, electronic structure, solubility, and absorption properties were systematically examined and correlated with the performances of the dyes on wool, silk and nylon fabrics. The N‐sulphonatoalkyl indophenine dyes could exhibit a blue colour in N,N‐dimethylformamide (DMF) and on silk or nylon fabric but a purplish colour in water and on wool fabric. Methoxy groups had a negative impact on the molar extinction coefficient and dye exhaustion, leading to relatively poor dyeing performance. In comparison, fluorine or chlorine atoms were less influential. The introduction of nitro groups could induce a yellowness to the dyed fabrics caused by the strengthened absorption at the region of 360 to 420 nm and reduce the dyeing rate and wet fastness level due to the low dye–fibre affinity. In general, the N‐sulphonatoalkyl indophenine dyes exhibited satisfactory washing and rubbing fastness, especially on dyed nylon fabric. This study provides insight into the structure–property relationship of indophenine dyes and demonstrates that sulphonatoalkylation is an efficient methodology for designing high‐performance textile dyestuffs based on quinonoidal heterocyclic structures.

show abstract

Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications

Cited by 37 publications

References 61 publications

Electronic effects on a D-π-A organic sensitizer upon heteroatom substitutions in the π-bridge

Electronic effects on a D-π-A organic sensitizer upon heteroatom substitutions in the π-bridge

Theoretical Investigations of 1,5-Diaminoanthra-quinone Organic Dye Sensitizer for Dye Sensitizer Solar Cell

N‐Sulphonatoalkyl indophenine derivatives: Design, synthesis and dyeing properties on wool, silk and nylon fabrics

Contact Info

Product

Resources

About