Journal of Theoretical and Applied Physics (JTAP) First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors Volume 9 (2015) Issue 3, September and October 2015 2023 11 17 First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors 10.1007/s40094-015-0182-8 EN Journal Article 2023 11 17 AbstractIn this work, we have performed first principle study on a single-molecule pentacene field effect transistor and studied various oxygen- and hydrogen-induced defects in the same device configuration. Further, we have investigated the effect of these defects on the various electronic transport properties of the device and compared them with those of the original device along with reporting the negative differential region window and the peak-to-valley ratio in different cases. For this purpose, we have applied the density functional theory in conjugation with non-equilibrium green’s function (NEGF) formalism on a 14.11 Å pentacene device to obtain the I–V characteristics, conductance curves and transmission spectra in various device scenarios.