Hachi et al., J. Mater. Environ. Sci., 2018, 9 (4), pp. 1200-1211 1200 J. Mater. Environ. Sci., 2018, Volume 9, Issue 4, Page 1200-1211 Journal of Materials and Environmental Sciences ISSN : 2028;2508 CODEN : JMESCN Copyright © 2018, University of Mohammed Premier Oujda Morocco DFT and TD-DFT studies of the ! -bridge influence on the photovoltaic properties of dyes based on thieno[2,3-b]indole M. Hachi 1* , S. El Khattabi 1,2* , A. Fitri 1 , A.T. Benjelloun 1* , M. Benzakour 1 , M. Mcharfi 1 , M. Hamidi 3 , M. Bouachrine 4 1 Laboratory of Materials Engineering, Modeling and Environment, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco. 2 Laboratory of Engineering, Systems and Applications, National School of Applied Sciences, University Sidi Mohamed Ben Abdallah, Fez, Morocco. 3 Electrochemistry and Environment Team, Faculty of Science and Technology, Errachidia, University MoulayIsmaïl, Meknes, Morocco. 4 LASMAR, Superior School of Technology, University MoulayIsmaïl, Meknes, Morocco. 1. Introduction The development of energy use lately has brought the scientists to investigate other sources of renewable energies such as the conversion of solar energy to electric energy via solar cells. Among the latter, dye- sensitized solar cells (DSSCs), the most popular ones, are based on the conjugated molecules able to absorb two or more photons that go easily to their excited states. These conjugated organic molecules have been the subject of much research due to the growing interest in advanced photonic applications, low-cost concerns, and use of flexible and lightweight materials such as batteries , ElectroLuminescent (EL) devices , Organic Field- Effect Transistors (OFETs) and photovoltaics. The Dye-Sensitized Solar Cells (DSSCs) are anchored on TiO 2 semiconductor deposited on transparent conducting oxide glass such as Fluorine doped Tin Oxide (FTO), counter electrode ofplatine and redox electrolyte. To date, DSSCs with the highest photo-electric conversion efficiency has achieved of 12.3% under AM 1.5 irradiation [5-6]. Generally, the configuration of organic dyes is push-pull, which is based on a dipolar, electron-donor, π -bridge spacer and electron-acceptor, with the acceptor ligand anchored on the semiconductor surface. The structure of (D- π -A) system can induce the Intra-molecular Charge Transfer (ICT) from the donor to the acceptor unit across the bridge, and then stimulate the excited electrons of the dyeto inject into the conduction band of the semiconductor and eventually regenerate the excited dyes to the ground state by the redox couple. Recently, a new organic compound 3-(5-(8-butyl-8H-thieno[2,3- b]indole-2-yl) thiophen-2-yl)-2-cyanoacrylic acid have been successfully synthesized by R.A. Irgashev et al , in which the central thiophene is attached through conjugation of two groups, thieno[2,3-b]indole as donor and cyanoacrylic acid as acceptor, forming D- π -A (M1compound ). According to the values of the Power Received 09 Jun 2017, Revised 04 Nov 2017, Accepted 14 Nov 2017 Keywords ! Thieno[2,3-b]indole ! Organic dyes; ! DSSC; !
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