[15a-311-1~11] 12.2 Characterization and Materials Physics

[15a-311-11] First-principles study on the ionization potential and electron affinity of organic semiconductors

〇Susumu Yanagisawa¹ (1.Univ. of the Ryukyus)

Keywords:organic semiconductor, ionization potential/electron affinity, GW approximation

We theoretically investigated the ionization potential and electron affinity of organic semiconductors from first-principles. By the many-body perturbation treatment of the dynamical screening of the injected charge, it was found that the polarization effect in the bulk decreases the energy gap by 3 eV. The electrostatic contribution depending on the molecular orientation also induced appreciable change in the HOMO/LUMO energies.