In Silico Modeling of New "Y-Series"-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells.

ABSTRACT: This work was inspired by a previous report [Janjua, M. R. S. A. Inorg. Chem. 2012, 51, 11306-11314] in which the optoelectronic properties were improved with an acceptor bearing heteroaromatic rings. Herein, we have designed four novel Y-series non-fullerene acceptors (NFAs) by end-capped acceptor modifications of a recently synthesized 15% efficient Y21 molecule for better optoelectronic properties and their potential use in solar cell applications. Density functional theory (DFT) along with time-dependent density functional theory (TDDFT) at the B3LYP/6-31G(d,p) level of theory is used to calculate the band gap, exciton binding energy along with transition density matrix (TDM) analysis, reorganizational energy of electrons and holes, and absorption maxima and open-circuit voltage

SUBMITTER: Khan MU 

PROVIDER: S-EPMC7513551 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature