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

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摘要 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.

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	高泉党
	杨娥

关键词 ： the first-principles, isocyanide gold(I) compound, alkyl chain, rectifying ratio

Abstract：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.

Key words： the first-principles isocyanide gold(I) compound alkyl chain rectifying ratio

收稿日期: 2019-12-09 出版日期: 2020-10-10

基金资助:This work was supported by the National Natural Science Foundation of China (21401023 )

通讯作者: yangeli66@fjnu.edu.cn E-mail: yangeli66@fjnu.edu.cn

引用本文:

高泉党;杨娥. The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified [2,5΄]Bipyrimidinyl(biphenyl isocyanide)gold(I)[J]. 结构化学, 2020, 39(10): 1763-1769.
GAO Quan-Dang;YANG E. The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified [2,5΄]Bipyrimidinyl(biphenyl isocyanide)gold(I). CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(10): 1763-1769.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I10/1763

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