Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction
XIA Cai-Juan1, FANG Chang-Feng1, HU Gui-Chao1, ZHAO Peng1, WANG Yi-Ming1, XIE Shi-Jie1, LIU De-Sheng 1,2
1School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 2501002Department of Physics, Jining University, Qufu 273155
Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction
1School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 2501002Department of Physics, Jining University, Qufu 273155
摘要Based on nonequilibrium Green's function and first-principles calculations, we investigate the change in molecular conductance caused by different adsorption sites with the presence of additional Au atom around the metal-molecule contact in the system that benzene sandwiched between two Au(111) leads. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the enhancement of conductance induced by the presence of additional Au is dependent on the adsorption sites of anchoring atom. When molecule is located on top site with the presence of additional Au atoms, it can increase molecular conductance remarkably and present negative differential resistance under applied bias which cannot be found in bridge and hollow sites. Furthermore, the effects of different distance between additional Au and sulfur atoms in these three adsorption sites are also discussed.
Abstract：Based on nonequilibrium Green's function and first-principles calculations, we investigate the change in molecular conductance caused by different adsorption sites with the presence of additional Au atom around the metal-molecule contact in the system that benzene sandwiched between two Au(111) leads. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the enhancement of conductance induced by the presence of additional Au is dependent on the adsorption sites of anchoring atom. When molecule is located on top site with the presence of additional Au atoms, it can increase molecular conductance remarkably and present negative differential resistance under applied bias which cannot be found in bridge and hollow sites. Furthermore, the effects of different distance between additional Au and sulfur atoms in these three adsorption sites are also discussed.
XIA Cai-Juan;FANG Chang-Feng;HU Gui-Chao;ZHAO Peng;WANG Yi-Ming;XIE Shi-Jie;LIU De-Sheng;. Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction[J]. 中国物理快报, 2008, 25(5): 1840-1843.
XIA Cai-Juan, FANG Chang-Feng, HU Gui-Chao, ZHAO Peng, WANG Yi-Ming, XIE Shi-Jie, LIU De-Sheng,. Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction. Chin. Phys. Lett., 2008, 25(5): 1840-1843.
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2008, Vol. 25 
