Comparative opto-electronic properties of perylene diimides derivatives with cyclization and high polarizability cores

Abstract

Abstract Recently, perylene diimides (PDIs) show great application potentials in the field of organic opto-electronics, which can be widely used in OLEDs, OPVs, OFETs, etc. In order to obtain more efficient PDIs derivatives, there are two typical methods including cyclization and high polarizability cores. However, numerous valuable molecules cannot be experimental synthesized easily, which are available for theoretical prediction via simulation and calculation. Therefore, we design four model molecules of PDIs derivatives, whose opto-electronic properties are calculated by the DFT method afterwards. By comparing simulation results, we can further extend the comprehension of structure-property relationships of PDIs, which is beneficial to the high-efficiency PDIs derivatives design.