Theory of electrical rectification in a molecular monolayer
Theory of electrical rectification in a molecular monolayer
复制标题
DOI：
10.1103/physrevb.64.085405
复制
发表时间：
2001-08
影响因子：
3.7
通讯作者：
C. Krzeminski;C. Delerue;G. Allan;D. Vuillaume;Robert M. Metzger
中科院分区：
文献类型：
--
作者：
C. Krzeminski;C. Delerue;G. Allan;D. Vuillaume;Robert M. Metzger
结合从头算和自洽紧密结合技术，计算了夹在Al或Au电极之间的\ensuremath{\gamma}-十六烷基喹烷三氰喹烷$({\ mathm {C}}_{16}{\ mathm {H}}_{33}\ mathm {Q}\ensuremath{-}3\ mathm {CNQ})$ Langmuir-Blodgett单层膜的电流-电压特性。整流电流不仅取决于LUMO和HOMO相对于电极费米能级的位置（如在Aviram-Ratner机制中），还取决于静电电位的分布，这对分子的电活性部分位于单层中的位置非常敏感。这第二种效应可以产生与Aviram-Ratner预测相反方向的整流。
The current-voltage characteristics in Langmuir-Blodgett monolayers of \ensuremath{\gamma}-hexadecylquinolinium tricyanoquinodimethanide $({\mathrm{C}}_{16}{\mathrm{H}}_{33}\mathrm{Q}\ensuremath{-}3\mathrm{CNQ})$ sandwiched between Al or Au electrodes is calculated, combining ab initio and self-consistent tight-binding techniques. The rectification current depends not only on the position of the LUMO and HOMO relative to the Fermi levels of the electrodes as in the Aviram-Ratner mechanism, but also on the profile of the electrostatic potential which is extremely sensitive to where the electroactive part of the molecule lies in the monolayer. This second effect can produce rectification in the direction opposite to the Aviram-Ratner prediction.