Please login first
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
1 , * 1 , 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.