A theoretical study of charge transport properties of trifluoromethyl (-CF₃) substituted naphthalene (TFMNA) molecule

We present a density functional (DFT) study of the charge transport properties of CF3-naphthalene. Nature of charge transport is investigated using parameters such as reorganization energy (X), transfer integral (t), ionization potential (IP), electron affinity (EA), and carrier mobility (μ) computed through electronic structure calculations. We observe a decrease in X and IP from 2,6-DTFMNA to 1,5-DTFMNA, whereas, the EA is found to be enhanced, as a result p-type characteristics, with mild n-type signature, in the organic semiconductor gets increased. In addition, the HOMO-LUMO gap also gets reduced inferring more charge injection through the potential barrier. The maximum hole and electron mobility values for the substituted compound are obtained to be 2.17 cm₂/ Vsec and 0.20 cm₂/ Vsec, respectively. (paper)