Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency.

ABSTRACT: In order to enhance the efficacy of organic solar cells, six new three-dimensional small donor molecules (IT-SM1 to IT-SM6) have been computationally designed by modifying the peripheral acceptors of the reference molecule (IT-SMR). The frontier molecular orbitals revealed that IT-SM2 to IT-SM5 had a smaller band gap (E_gap) than IT-SMR. They also had smaller excitation energies (E_x) and exhibited a bathochromic shift in their absorption maxima (λ_max) when compared to IT-SMR. In both the gas and chloroform phases, IT-SM2 had the largest dipole moment. IT-SM2 also had the best electron mobility, while IT-SM6 had the best hole mobility owing to their smallest reorganization ene

SUBMITTER: Aloufi FA 

PROVIDER: S-EPMC10286251 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature