Identifying structure-absorption relationships and predicting absorption strength of non-fullerene acceptors for organic photovoltaics.

ABSTRACT: Non-fullerene acceptors (NFAs) are excellent light harvesters, yet the origin of their high optical extinction is not well understood. In this work, we investigate the absorption strength of NFAs by building a database of time-dependent density functional theory (TDDFT) calculations of ∼500 π-conjugated molecules. The calculations are first validated by comparison with experimental measurements in solution and solid state using common fullerene and non-fullerene acceptors. We find that the molar extinction coefficient (ε _d,max) shows reasonable agreement between calculation in vacuum and experiment for molecules in solution, highlighting the effectiveness of TDDFT for predicting optical properties of organic π-conjugated molecules. We then perform a statistical analysis b

SUBMITTER: Yan J 

PROVIDER: S-EPMC9277517 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature