Quantum mechanics

Catalysis

Acceptor

Photochemistry

Materials science

Methylene

Electron acceptor

Molecule

Polymer

Physics

Nanotechnology

Organic chemistry

Thiophene

Condensed matter physics

Composite material

Chemistry

Electron

Malononitrile

Organic solar cell

Fullerene

Computational Materials Science

Due to limitations of fullerene based acceptor molecules for solar cell applications, research is recently diverted to explore non-fullerene acceptor molecules. In this regard, four new A-D-A type fused ring electron acceptor molecules (M1, M2, M3 and M4) are evaluated for their opto-electronic properties for transparent organic solar cells. These molecules contain strong electron donor undecacyclic linked with four different acceptor moieties, 2-(3-ethly-5-methylene-4-oxothiazolidin-2-yluidene)malononitrile (M1), 2-(5,6-dicyano-2-methylene-3-oxo -2,3-dihydroindene-1-ylidene)malononitrile (M2), 2-(5-methylene-6-oxo-tetrahydro-1H-cyclopenta-thiophene-4(5H)-ylidene)malononitrile (M3), and 3-ethyl-5-methylene-2-thioxothiazolidin-4-one (M4). The electronic and optical properties of these molecules are compared with the reference molecule R, which is recently reported as excellent non-fullerene based acceptor molecule. Among all molecules, M2 exhibits the maximum red shift where absorption appears 893.5 nm with B3LYP/6-31++G(d,p) level of theory due to highly extended conjugation between electron withdrawing end-capped acceptor moieties. The calculated Open circuit voltage (Voc) of reference molecule R is 1.78 eV with donor polymer PTB7-Th while molecule M2 exhibits the Voc value of 1.86 eV.

Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells