期刊论文

Zhang, Zhen-Hua

英文

Organic Electronics

1566-1199

2015

18

101-106

10.1016/j.orgel.2015.01.023

This work was supported by the National Natural Science Foundation of China (Grant Nos. 61201080 , 61371065 and 91227125 ), the Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2013 ), the Jiangxi Provincial Natural Science Foundation of China (Grant No. 20122BAB212009 ), the Scientific Research Fund of Jiangxi Provincial Education Department of China (Grant No. GJJ12601 ), and the Construct Program of the Key Discipline in Hunan Province , Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province .

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By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the electronic transport properties of a molecule PTCDA sandwiched between two Au electrodes. The results show that the adsorption of an Au atom can modulate the conductance of the Au-PTCDA-Au junction remarkably. The reversible switching behavior can be found in this device, arising from the reversible bond formation between the Au adatom and the PTCDA molecule, which is in line with the experimental results. However, the switching be...