Transport through Molecules on Silicon in the Vicinity of a Dangling Bond
Transport through Molecules on Silicon in the Vicinity of a Dangling Bond
复制标题
通过悬键附近硅分子的传输
DOI：
10.1103/physrevb.77.035432
复制
发表时间：
2006
期刊：
影响因子：
--
通讯作者：
D. Kienle
中科院分区：
文献类型：
--
作者：
H. Raza;K. Bevan;D. Kienle
我们从理论上研究了局部不成对悬空键 (DB) 通过与 n++ H:Si(001)-(2x1) 表面键合的苯乙烯分子对占据分子轨道传导的影响。对于距离 DB 相对较远的分子，我们发现与所报道的实验有很好的一致性，该实验使用了一个解释 DB 静电贡献的模型，前提是我们包括了一些由于低位声子模式而导致的相移。然而，对于距离 DB 10 埃以内的分子，我们必须包括电子贡献以及更高的相移来解释传输特征。
We theoretically study the effect of a localized unpaired dangling bond (DB) on occupied molecular orbital conduction through a styrene molecule bonded to a n++ H:Si(001)-(2x1) surface. For molecules relatively far from the DB, we find good agreement with the reported experiment using a model that accounts for the electrostatic contribution of the DB, provided we include some dephasing due to low lying phonon modes. However, for molecules within 10 angstrom to the DB, we have to include electronic contribution as well along with higher dephasing to explain the transport features.