Cross-over from pyrene to acene optical and electronic properties: a theoretical investigation of a series of pyrene derivatives fused with N-, S, and O-containing heterocycles†

Pyrene and acene derivatives are an important source of materials for optoelectronic device applications both as emitters and organic semiconductors. The mobility of major charge carriers is correlated with the coupling constants of the respective major charge carrier as well as the relaxation energies. Herein, we have applied range-separated density functionals for the estimation of said values. A series of five alkylated derivatives of pyrene laterally extended by heteroaromatic or phenyl groups were explored and contrasted to nascent pyrene, alkylated pyrene and tetracene. The ground state geometries along with absorption properties and relaxation energies are presented as well as a discussion of the suitability of the material toward hole and electron transport materials.