论文标题
冲击态在基于金的单分子连接的电气和热电响应上的相关性
Relevance of Shockley states on the electrical and thermoelectric response of gold-based single-molecule junctions
论文作者
论文摘要
贵金属优选地破裂（111）面向的表面，即托管冲击类型的表面状态（SSS）。然而，尚未详细探讨SSS对基于黄金分子连接的电气性能的相关性。在这里，我们提出了从头算模拟，该模拟显示了在费米能量以下约0.5 eV的金（111）SS是正确确定上述连接的电气和热电响应的关键。我们展示了如何以受控方式移动金SS能量位置的能力，使我们能够调整金分子连接的电气和热电响应。我们还表明，仅当5D轨道明确包含在价外壳中时，黄金的SS才会出现在我们的模拟中。为了说明这种行为，我们详细讨论了苯二胺（BDA）和苯甲甲苯（BDCN）黄金（111）连接。
Noble metals break preferably exposing (111)-oriented surfaces, that host Shockley type surface states (SSs). Nevertheless, the relevance of SSs on the electrical properties of gold-based molecular junctions has not been explored in detail yet. Here, we present ab initio simulations that show how the gold (111) SS, that lies approximately 0.5 eV below the Fermi energy, is key to determining correctly the electrical and thermoelectric response of the above junctions. We show how the ability to shift in a controlled way the energy position of gold SS enables us to tune the electrical and thermoelectric response of gold molecular junctions. We also show that gold's SS appears in our simulations only if the 5d orbitals are included explicitly in the valence shell. To illustrate this behaviour, we discuss in detail Benzenediamine (BDA) and Benzenedicarbonitrile (BDCN) gold (111) junctions.
