Citation: Quan-Dang GAO, E YANG. The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified [2, 5΄]Bipyrimidinyl(biphenyl isocyanide)gold(I)[J]. Chinese Journal of Structural Chemistry, ;2020, 39(10): 1763-1769. doi: 10.14102/j.cnki.0254–5861.2011–2690 shu

The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified [2, 5΄]Bipyrimidinyl(biphenyl isocyanide)gold(I)

Quan-Dang GAO ^a ,
E YANG ^{a, b,,}

a.
College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China
b.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Corresponding author: E YANG, yangeli66@fjnu.edu.cn
Received Date: 9 December 2019
Accepted Date: 10 February 2020

Fund Project: the National Natural Science Foundation of China 21401023

Figures(5)

Using density functional theory (DFT) combined with nonequilibrium Green΄s function investigates the electron-transport properties of several molecular junctions based on the [2, 5΄]bipyrimidinyl(biphenyl isocyanide)gold(I) molecule (BPM-Au(I)CN-BP), which is modified by one to three alkyl groups forming BPM-Au(I)CN-BP(CH₂)_n. The asymmetric current-voltage characteristics have been obtained for the molecular junctions. Rectifying performance of Au/S-BPM-Au(I)CN-BP-S/Au molecular junction can be regulated by introducing alkyl chain. The M₁ molecular junction exhibits the best rectifying effect. Its maximum rectifying ratio is 2109, which is about 150 times more than that of the molecular junction based on the original M. Moreover, all the systems modified by alkyl group have obvious negative differential resistance behavior (NDR). The current-voltage (I-V) curves of all the systems in this work are illustrated by transmission spectra.
- the first-principles,
- isocyanide gold(I) compound,
- alkyl chain,
- rectifying ratio
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