Computational design of some TTF-substituted acene-based dyes for solar cell application using hollow ZnO quantum dot as acceptor

Publication date: Available online 19 May 2018 Source:Computational and Theoretical Chemistry Author(s): Md. Habib, Surajit Saha, Ritabrata Sarkar, Anup Pramanik, Pranab Sarkar, Sougata Pal Using first principle methodologies we present here the judicious design of TTF-substituted acene based dyes for solar cell application while hollow ZnO quantum dots could be used as electron sink materials. By calculating the frontier energy level alignment, charge density distribution and optical absorption properties, we way out a route by which the tetrathiafulvalene (TTF) derivatives of different acene molecules could be better utilized for solar energy harvesting process. The major advantage of the present strategy is to use nontoxic ZnO an alternatives of TiO2 electron acceptor. Graphical abstract

Source: Computational and Theoretical Chemistry - May 20, 2018 Category: Chemistry Source Type: research