四氮杂芘衍生物在Au(111)上的电子性质：能级排列与界面能带形成
Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy Level Alignment and Interfacial Band Formation
AI总结：
本研究通过扫描隧道谱、双光子光电子发射和密度泛函计算，揭示了四氮杂芘衍生物在Au(111)上的弱物理吸附及与衬底杂化形成的空穴型色散能带，为低注入势垒有机-金属界面设计提供新思路。
摘要：
N-杂多环芳香化合物是用于场效应晶体管的 promising 有机电子传输半导体。本文采用互补实验方法，即扫描隧道谱和双光子光电子发射，结合最先进的密度泛函计算，研究了吸附在Au(111)上的1,3,8,10-四氮杂芘衍生物的电子性质。我们发现分子层弱物理吸附的特征，如无电荷转移、表面态几乎不受扰动以及分子层下方完整的 herringbone 重构。有趣的是，在Au(111)衬底的sp带和d带能量区域内的分子态表现出空穴型色散特征。我们将这种能带特征归因于与衬底离域态的杂化。我们认为，这种能带有效地使分子前线轨道基本不受扰动，为设计具有低电荷注入势垒的有机-金属界面提供了有前景的思路。
英文摘要：
N-Heteropolycyclic aromatic compounds are promising organic electron-transporting semiconductors for applications in field effect transistors. Here, we investigated the electronic properties of 1,3,8,10-tetraazaperopyrene derivatives adsorbed on Au(111) using a complementary experimental approach, namely scanning tunneling spectroscopy and two-photon photoemission combined with state-of-the-art density functional calculations. We find signatures of weak physisorption of the molecular layers, such as the absence of charge transfer, a nearly unperturbed surface state and an intact herringbone reconstruction underneath the molecular layer. Interestingly, molecular states in the energy region of the \emph{sp}- and \emph{d}-bands of the Au(111) substrate exhibit hole-like dispersive character. We ascribe this band character to hybridization with the delocalized states of the substrate. We suggest that such bands, which effectively leave the molecular frontier orbitals largely unperturbed, to be a promising lead for the design of organic-metal interfaces with a low charge injection barrier.
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