First-principles investigation on electronics characteristics of benzene derivatives with different side groups.
First-principles investigation on electronics characteristics of benzene derivatives with different side groups.
复制标题
DOI：
10.1063/1.2970073
复制
发表时间：
2008-09
期刊：
影响因子：
--
通讯作者：
Z. Zhang;Z. Yang;J. Yuan;H. Zhang;X. Ding;M. Qiu
中科院分区：
文献类型：
--
作者：
Z. Zhang;Z. Yang;J. Yuan;H. Zhang;X. Ding;M. Qiu
采用基于密度泛函理论的第一性原理方法研究了具有不同侧基的苯衍生物与两个对称接触的金电极的电子学性质。我们发现，偏压可以诱导酚二硫醇分子中OH侧基的吸电子行为转变为指电子行为。I-V特性的不对称程度和电流的大小显著地取决于所附侧基的类型和数量。详细的分析表明，侧基的“掺杂”效应和在不同的偏压极性下的设备中的电位分布的不对称性是导致这种观察到的现象的内在根源。结果表明，通过引入不同的侧基，将一些特殊的性质引入到苯-二硫醇分子器件中是可行的。
The electronics properties for benzene derivatives with different side groups connected to two gold electrodes with symmetric contacts are investigated by using first-principles methods based on the density functional theory. We have found that a bias can induce a transition from the electron-withdrawing behaviors to the electron-denoting behaviors for the OH side group in a phenoldithiol molecule. The degree of asymmetry of the I-V characteristics and the magnitudes in current depend remarkably on the type and number of attached side groups. The detailed analysis illustrates that the "doping" effect of the side groups and the asymmetry of potential profile in devices under different bias polarities are intrinsic origins leading to such observed phenomena. The results show that it is feasible to import some particular characteristics to a benzene-dithiol molecular device through an attachment of different side groups.