分子器件中的能带排列：邻位基团和金属Work Function的影响
Band Alignment in Molecular Devices: Influence of Anchoring Group and Metal Work Function
摘要：
我们提出了周期性的密度泛函理论计算的电子性质的分子结所形成的胺，硫醇封端的烷烃链连接到两个金属（金，银）电极。基于广泛的分析，包括不同密度的分子单层，我们建立了分子能级的排列和界面偶极子之间的关系，这表明在长的，孤立的链的限制带排列（BA）是独立的链接组，可以计算从一个参考系的非相互作用的分子+金属电极。胺和硫醇连接基之间的主要区别是接触时的有效偶极矩。这是非常大的，约4.5 D，胺接头，导致强烈的依赖性的BA上的单层密度和缓慢的收敛到孤立的分子限制。相反，由于接触处的有效偶极子非常小（约0.2 D），因此S锚点的收敛速度很快。
英文摘要：
We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that includes molecular monolayers of varying densities, we establish a relationship between the alignment of the molecular energy levels and the interface dipoles, which shows that the band alignment (BA) in the limit of long, isolated chains is independent of the link group and can be computed from a reference system of non interacting molecule + metal electrodes. The main difference between the amine and thiol linkers is the effective dipole moment at the contact. This is very large, about 4.5 D, for amine linkers, leading to a strong dependence of the BA on the monolayer density and a slow convergence to the isolated molecule limit. Instead, this convergence is fast for S anchors due to the very small, ~ 0.2 D, effective dipoles at the contacts.
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