摘要
Using the non-equilibrium Green functions （NEGF） and density functional theory （DFT） method, a calculation of the transport properties of the Au-di-thiol-benzene （DTB） sandwich system was performed. The results show that both the remaining H atom at the end of the DTB molecule and the increased S-Au surface distance will decrease the electronic transport significantly. The applied bias would change the symmetry of the system electronic structure. Our result was qualitatively consistent with the experiment, but there existed a gap of three orders of magnitude, and this was attributed to the different coupling geometry between the theoretical work and the experiment.
Using the non-equilibrium Green functions （NEGF） and density functional theory （DFT） method, a calculation of the transport properties of the Au-di-thiol-benzene （DTB） sandwich system was performed. The results show that both the remaining H atom at the end of the DTB molecule and the increased S-Au surface distance will decrease the electronic transport significantly. The applied bias would change the symmetry of the system electronic structure. Our result was qualitatively consistent with the experiment, but there existed a gap of three orders of magnitude, and this was attributed to the different coupling geometry between the theoretical work and the experiment.
基金
Project supported by the National Natural Science Foundation of China （No. 20173031）. The authors would like to thank Professor Yuan- sheng JIANG for his support and some helpful com- ments. Thank Atomistix for their trial version of TRANSIESTAC.
