Structure, optical absorption, and charge transport properties of dibenzocoronene tetracarboxdiimide (DCDI) based molecules were studied using electronic structure calculations. Based on the optimized neutral, cationic, and anionic geometries the ionized state properties, such as ionization potential, electron affinity, hole extraction potential, electron extraction potentials, and reorganization energy, were calculated. On the basis of the ground state geometry of the studied molecules, the absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method at the PBE0/def-TZVP level of theory.
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