Issue 14, 2015

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

Abstract

The effect of the modified sulfur bridge on the IV 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.

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

Article information

Article type
Paper
Submitted
09 Nov 2014
Accepted
22 Dec 2014
First published
22 Dec 2014

RSC Adv., 2015,5, 10675-10679

Author version available

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

J. Ma, C. Yang, M. Wang and X. Ma, RSC Adv., 2015, 5, 10675 DOI: 10.1039/C4RA14163F

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