Anisotropic charge transport in 7,10-diphenyl-8,9-diazafluoranthene as n-type organic semiconductor: A DFT study

Abstract

We present anisotropic charge transport properties of 7,10-diphenyl-8,9-diazafluoranthene (DDF) organic molecule using quantum chemical density functional theory (DFT). The reorganization energies were found to be 0.56eV (λ h ) and 0.27eV (λ e ) for DDF molecule. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and HOMO-LUMO gap for DDF was calculated to be -6.318 eV, -2.735 eV and 3.583eV respectively. The maximum hole and electron mobility of the DDF compound were found to be 1.52×10 -3 cm 2 V -1 sec -1 and 1.477 cm 2 V -1 sec -1 respectively. The larger electron mobility than hole mobility implies that, the compound can be considered as a promising candidate for n-type organic semiconductor.