| Protonation effects on electron transport through diblock molecular junctions:A theoretical study |
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| 摘 要： | Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilib-rium Green's function method and density functional theory, we study the electron transport properties of the molecular junction with a dipyrimidinyl-diphenyl (PMPH) diblock molecule sandwiched between two gold electrodes. Effects of different kinds of molecule-electrode anchoring geometry and protona-tion of the PMPH molecule are studied. Protonation leads to both conductance and rectification en-hancements. However, the experimentally observed rectifying direction inversion is not found in our calculation. The preferential current direction is always from the pyrimidinyl to the phenyl side. Our calculations indicate that the protonation of the molecular wire is not the only reason of the rectification inversion.
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Protonation effects on electron transport through diblock molecular junctions: A theoretical study |
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| Authors: | ZhenYu Li Jing Huang QunXiang Li JinLong Yang |
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| Institution: | (1) Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, China;(2) Department of Chemistry and Biochemistry, University of Maryland, College Park, 20742, USA |
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| Abstract: | Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilib-rium Green's function method and density functional theory, we study the electron transport properties of the molecular junction with a dipyrimidinyl-diphenyl (PMPH) diblock molecule sandwiched between two gold electrodes. Effects of different kinds of molecule-electrode anchoring geometry and protona-tion of the PMPH molecule are studied. Protonation leads to both conductance and rectification en-hancements. However, the experimentally observed rectifying direction inversion is not found in our calculation. The preferential current direction is always from the pyrimidinyl to the phenyl side. Our calculations indicate that the protonation of the molecular wire is not the only reason of the rectification inversion. |
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| Keywords: | electron transport rectification protonation first principles |
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