Abstract
The initial molecular structure of 2,2'-bis(4-trifluoromethylphenyl)-5,5'-bithiazole has been optimized in the ground state using density functional theory (DFT). The distribution patterns of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have also been evaluated. To shed light on the charge transfer properties, we have calculated the reorganization energy of electron lambda(e), the reorganization energy of hole lambda(h), adiabatic electron affinity (EA(a)), vertical electron affinity (EA(v)), adiabatic ionization potential (IPa), and vertical ionization potential (IPv) using DFT. Based on the evaluation of hole reorganization energy, lambda(h), and electron reorganization energy, lambda(e), it has been predicted that 2,2'-bis(4-trifluoromethylphenyl)-5,5'-bithiazole would be a better electron transport material. Finally, the effect of electric field on the HOMO, LUMO, and HOMO-LUMO gap were observed to check its suitability for the use as a conducting channel in organic field-effect transistors. (C) 2015 Wiley Periodicals, Inc.