Events The 16th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 16th International Electronic Conference on Synthetic Organic Chemistry

Published date

30 Oct, 2012

Citation

Javad Beheshtian, Beheshteh Sohrabi, Mehdi Kiasadegh, Computational Studies of Optical Properties of (E)-2-(5-methacrylamido-2, 3-bis (methylthio) phenyl) Diazenesulfonate Dye for Solar Cell Using DFT and TD-DFT Methods, in Proceedings of The 16th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2012, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-16-01158

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Computational Studies of Optical Properties of (E)-2-(5-methacrylamido-2, 3-bis (methylthio) phenyl) Diazenesulfonate Dye for Solar Cell Using DFT and TD-DFT Methods

Mehdi Kiasadegh ¹

Beheshteh Sohrabi ¹

Javad Beheshtian ²

1. Department of Chemistry, Surface Chemistry Research Laboratory, Iran University of Science and Technology, P.O. Box 16846-13114, Tehran, Iran.

2. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box 16785-163, Tehran, Iran.

Abstract

Abstract: Organic solar cells have been attracted much attention because of the good efficient, low-cost and easy fabrication in recent years. The performance of an organic dye in real devices depends sensitively on its structure and electronic/ optical properties, such as the binding stability, the band alignment, and the absorption maximum and intensity. These types of solar cell form a donor- acceptor system, which dyes are donor and semiconductors are acceptor. Design a suitable linker, which contain a bridge between dye and anchoring group, is an important factor to improve efficient of solar cells In this work, the (E)-2-(5-methacrylamido-2,3-bis (methylthio) phenyl) diazenesulfonate dye molecule were optimized by DFT/6-31G (d, p) method in gas phase and Ethanol solvent by using CPCM model. The UV-Vis spectra of dyes were computed by using the TD-DFT/6-31G (d, p) method in gas phase and Ethanol solvent. Reference: [1] S. Meng, E. Kaxiras, Md. K. Nazeeruddin, and M. Gr€atzel; "Design of Dye Acceptors for Photovoltaics from First-Principles Calculations"; J. Phys. Chem. C; 115, 9276–9282 [2] E. Galoppini; "Linkers for anchoring sensitizers to semiconductor nanoparticles"; Coordination Chemistry Reviews 248, 1283–1297, 2004

Keywords

Solar cell

DFT

TD-DFT

dye

CPCM.

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