Impact of electron‐withdrawing and electron‐donating substituents on the electrochemical and charge transport properties of indacenodithiophene‐based small molecule acceptors for organic solar cells

Quantum mechanism calculations were performed to study the relationship between strength of electron‐donating, electron‐withdrawing groups and electronic, photochemical, charge transport properties. Electron‐donating groups blueshifted the ultraviolet (UV)/visible spectra, while electron‐withdrawing groups redshifted the UV/visible spectra. Inverse relationship observes between Hammett parameter and reorganization energy. Small molecules acceptors with electron‐withdrawing substituents showed higher electron mobility. This study can pave way for experimental chemists to synthesize efficient small molecule acceptors.