Effect of lateral acceptor groups on the optoelectronic properties of some oligomers based on thiophene and phenylene: A computational study

We report a theoretical study on several conjugated oligomers based on thiophene and phenylene with lateral acceptor groups. a detailed dft study based on the b3lyp functional with 6-31g* basis set has been performed in order to optimize the geometrical structures and to calculate electronic properties. for all studied oligomers,the uv-vis spectra also were computed using the zindo semi-empirical method starting from the optimized structure found with b3ly/6-31g*. the results are compared with previous data obtained with oligomers having donor lateral groups. based on this comparison,we discuss the effect of these substituents on the band gap and especially on the homo level. the optoelectronic properties of these molecules make them good candidates for photovoltaic applications.