Exploration of electronic nature and intrinsic mobility of 10-(1,3-dithiol-2-ylidene)anthracene based organic semiconductor materials

Abstract

Electronic and charge transport nature of 10-(1,3-Dithiol-2-ylidene)anthracene based organic semiconductor materials (OSMs) have been explored at the molecular level. Effect of phenyl and 3,4-ethylenedioxythiophene of conjugated π-bridge and electron anchoring groups (−CHO and dicyanovinylene) was explored on various properties. The dicyanovinylene group lead to diminish electron reorganization energies while 3,4-ethylenedioxythiophene moiety enhance the hole transfer integrals. The dicyanovinylene groups along with 3,4-ethylenedioxythiophene moiety is favouring to reduce the HOMO and LUMO energy levels as well as their energy gap. The 3,4-ethylenedioxythiophene as bridge in OSMs would be decent to design p-type semiconductors. It is anticipated that dicyanovinylene as anchoring group might be a good approach for designing n-type semiconductors. The p- or n-type charge transport ability of anthracene derivatives was probed here. The transfer integrals, frontier molecular orbitals (FMO), ionization energy (IE), electron affinity (EA), reorganization energy, and intrinsic mobility showed that anthracene based derivatives might be proficient competitors to be applied in semiconductor devices.