Ankit Kargeti, Tabish Rasheed, Shamoon Ahmad Siddiqui2025-10-292025978-3-031-84330-3https://doi.org/10.1007/978-3-031-84331-0http://136.232.12.194:4000/handle/123456789/1465Book Title: Emerging Technologies with Advanced Devices from Micro to Nano: ETMN 2024 Book Editor(s): Subhas Chandra Mukhopadhyay, Tarikul Islam, Shakeb A. Khan, Shabana Mehfuz, Mohammad Ajmal KhanOFETs (Organic Field Effect Transistors) are widely researched since the first reported OFET in 1986 which was made of Polythiophene. We designed two novel molecular structures based on Donor-pi-Acceptor or [D-π-A] model to look upon their efficient use in Organic field effect transistors. The designed systems are named as system first S1 (anthracene-pyrrole-butanoic acid), and system second S2 (naphthalene-pyrrole-butanoic acid). 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 parameters are hole's reorganization energy λη, electron's reorganization energy de, HOMO–LUMO energy gap, dipole moment. Further, we have looked upon their electric field dependence of the HOMO-LUMO energy gap and dipole moment for all the molecules. Both the designed molecules S1 and S2, are found to be suitable for designing as n-type semiconducting channel for OFETS.en-USOFETD-π-An-Type and p-Type semiconductorsDFTHOMO–LUMO gap energyReorganization energy of holes and electronsBook chapter