Molecular design of negative differential resistance device through intermolecular interaction
Molecular design of negative differential resistance device through intermolecular interaction
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DOI：
10.1021/jp077533f
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发表时间：
2007-12
影响因子：
3.7
通讯作者：
Hua Geng;Yibin Hu;Z. Shuai;K. Xia;Hongjun Gao;Keqiu Chen
中科院分区：
文献类型：
--
作者：
Hua Geng;Yibin Hu;Z. Shuai;K. Xia;Hongjun Gao;Keqiu Chen
应用非平衡格林函数与第一性原理电子结构相耦合的方法，研究了两个电极之间夹有施主-受主分子络合物的分子器件的输运性质。结果表明，系统表现出负差分电阻(NDR)行为。研究发现，分子与电极的轨道匹配以及分子间的电荷转移是导致NDR行为的主要原因。
By applying nonequilibrium Green's functions coupled with first-principles electronic structures, we investigate the transport properties of the molecule device with a donor-acceptor molecular complex sandwiched between two electrodes. The results show that the system manifests negative differential resistance (NDR) behavior. It is found that the orbital match of molecule and electrodes as well as intermolecular charge transfer are responsible for the NDR behavior.