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

Abstract 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 TiO 2 electron acceptor.