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Molecular engineering of bithiazole-based organic dyes with different electron-rich linkers toward highly efficient dye-sensitized solar cells
, Article Journal of Photochemistry and Photobiology A: Chemistry ; Volume 349 , 2017 , Pages 171-182 ; 10106030 (ISSN) ; Hadipour, N. L ; Parsafar, G ; Sharif University of Technology
Abstract
A series of bithiazole-based dye sensitizers have been designed by employing various electron-rich moieties as π-spacer, which are based on the reported experimentally synthesized dye T-BT, to shed a light on the impact of both the nature and position of electron-rich moiety on the efficiency of dyes in DSSCs. To evaluate the efficiency of these dyes, various key parameters associated with overall conversion efficiency (η), including electronic and optical properties of free dyes are calculated, based on the computational methods. Besides, the dye/TiO2 structures have been taken into account to investigate the interfacial features of the dye sensitizers adsorbed on TiO2 semiconductor and...