Theoretical study of charge transport in tetra hydroxy pyrene (THP) based organic semiconductor

摘要

We present charge transport properties of tetra hydroxy pyrene (THP) organic molecule using quantum chemical density functional theory (DFT). The reorganization energies were found to be 0.34eV (λ_h) and 0.79 eV (λ_e) eV for THP molecule. The HOMO and LUMO transfer integrals were calculated as 0.34 eV and 0.19 eV at the inter planar distance of 3.4 A°, and these were also found to decay exponentially in the translation orientation from 3.4 to 4.8 A°, periodically in the shifting from 0 to 6.0 A° and rotational angle from 0° to 180°, respectively. Hole and electron mobilities of the compound were calculated to be 6.04 cm~2 V~(-1) sec~(-1) and 0.25 cm~2 V~(-1) sec~(-1) respectively. The electron affinity (EA), ionization potential (IP), HOMO/LUMO energy, and HOMO-LUMO energy gaps were also calculated.