First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors

In this work, we have performed first principlestudy on a single-molecule pentacene field effect transistorand studied various oxygen- and hydrogen-induced defectsin the same device configuration. Further, we have investigatedthe effect of these defects on the various electronictransport properties of the device and compared them withthose of the original device along with reporting the negativedifferential region window and the peak-to-valleyratio in different cases. For this purpose, we have appliedthe density functional theory in conjugation with nonequilibriumgreen’s function (NEGF) formalism on a14.11 Å pentacene device to obtain the I–V characteristics,conductance curves and transmission spectra in variousdevice scenarios.