Abstract
Organic Field Effect Transistors have been widely researched since the first reported OFET in 1986 which was made of Polythiophene. The designed two molecular structures are based on D-π-A model and looked for their efficient use in Organic field effect transistors. The designed systems are named as system first (anthracene-pyrrole-propanoic acid) and system second (naphthalene-pyrrole-nitroethane) where anthracene and naphthalene are donors, pyrrole is spacer molecule, propanoic acid and nitroethane are acceptors. Both the structures were optimized under the framework of Density functional theory with B3LYP/6–31 + G(d,p) basis set on a Gaussian16W software package. The calculated charge transport parameters are hole reorganization energy λh, electron reorganization energy λe , HOMO-LUMO energy gap. Further, these have been looked upon their electric field dependence of the HOMO-LUMO energy gap and molecular electrostatic potential (MESP). The λh value for system first is 2.8 × 10-4 eV, and λe value is 4.08 × 10-5 eV. Similarly, the λh value for system second is 1.36 × 10-5 eV and λe value is 1.08 × 10-5 eV. In both the systems the electron reorganization energy λe is smaller as compared to the hole reorganization energy λh. Therefore, this is confirmed that the designed molecules can be utilized as n-type semiconductor for Organic Field Effect Transistors.
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