Controlling the electronic transport properties of the tetrapyrimidinyl molecule with atom modified sulfur bridge

Abstract

The effect of the modified sulfur bridge on the I–V characteristics of a two-probe system of tetrapyrimidinyl molecules and Au electrodes is explored based on density functional theory with nonequilibrium Green's function. Five modified sulfur bridges with H, N or O atoms are considered. The two-probe system demonstrates a switch behavior when the sulfur bridge is modified with the H atom, and negative differential resistance behavior when modified with N or O. The analysis for the mechanism of the various properties has been presented with the highest occupied molecular orbital, lowest unoccupied molecular orbital and the transmission spectra.