Influence of heterogeneous sulfur atoms on the negative differential resistance effect in polythiophene

Abstract

In this work, we have carried out theoretical investigations aiming to clarify the effects of sulfur heteroatoms on the transport characteristics in polythiophene. Sulfur atoms in polythiophene are demonstrated to influence the structure and transport process by two aspects: the electron hopping between carbon atoms on both sides of the sulfur atom as well as the effective confinement of π electrons from the sulfur atom. Based on the static Su-Schrieffer-Heeger model and the nonequilibrium Green's function formalism, we simulate the electron transportation in a metal/polythiophene/metal structure. The simulation results show that the electron hopping via sulfur atoms is responsible for the observed negative differential resistance (NDR) behavior in the I-V curves. The NDR disappears if the electron transport channels from carbon to carbon via sulfur atoms are forbidden. The weaker the effective confinement of π electrons and the electron hopping between carbon atoms on both sides of the sulfur atom are, the higher is the peak-to-valley ratio of the NDR and the wider the voltage range where the current remains at low levels. These results can help in understanding the NDR effect in polythiophene.