In Silico Optimization of Charge Separating Dyes for Solar Energy Conversion.

ABSTRACT: Dye-sensitized photoelectrochemical cells are promising devices in solar energy conversion. However, several limitations still have to be addressed, such as the major loss pathway through charge recombination at the dye-semiconductor interface. Charge separating dyes constructed as push-pull systems can increase the spatial separation of electron and hole, decreasing the recombination rate. Here, a family of dyes, consisting of polyphenylamine donors, fluorene bridges, and perylene monoimide acceptors, was investigated in silico using a combination of semi-empirical nuclear dynamics and a quantum propagation of photoexcited electron and hole. To optimize the charge separation, several molecular design strategies were investigated, including modifying the donor molecule, increasing the π-br

SUBMITTER: Menzel JP 

PROVIDER: S-EPMC9546488 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature