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-p-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 kh, electron reorganization energy ke , 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 kh value for system first is 2.8 x 10-4 eV, and ke value is 4.08 x 10-5 eV. Similarly, the kh value for system second is 1.36 x 10-5 eV and ke value is 1.08 x 10-5 eV. In both the systems the electron reorganization energy ke is smaller as compared to the hole reorganization energy kh. Therefore, this is confirmed that the designed molecules can be utilized as ntype semiconductor for Organic Field Effect Transistors.Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the Third International Conference on Aspects of Materials Science and Engineering.