Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance.
By applying nonequilibrium Green's function and first-principle calculation, we investigate the transport behavior of a prototype of a molecular device. The intermolecular interaction and molecule-electrode coupling effects are analyzed in detail, through which we can gain insight into the complexities within a molecular device such as intermolecular charge transport contributions and the imperfect molecule-electrode contact. The existing discrepancy between theory and experiment is discussed.
Geng
Hua
H
Laboratory of Organic Solids, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, PRC.
Yin
Shiwei
S
Chen
Ke-Qiu
KQ
Shuai
Zhigang
Z