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首页> 外文期刊>Applied Surface Science >Gap states at organic-metal interfaces: A combined spectroscopic and theoretical study
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Gap states at organic-metal interfaces: A combined spectroscopic and theoretical study

机译：有机金属界面的能隙态：光谱学和理论研究的结合

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A systematic understanding and controlling of gap states formed at the organic-metal interfaces is a key factor for fabricating functional organic-metal systems, as in case of heterojunctions in semiconductor devices. We report here the characterization of gap states near the Fermi level of metal substrate by metastable atom electron spectroscopy and first-principles density functional calculations. The gap states in organic-metal systems are classified into two types, i.e., chemisorption-induced gap states (CIGSs) and complex-based gap states (CBGSs). CIGSs can be further classified whether the metal wave function tails a short distance into the chemisorbed species with the exponential decay (damping type) or is exposed sufficiently to the chemisorbed species by mixing with the organic orbitals (propagating type). CIGSs observed in alkanethiolate and C_(60) on Pt(111) are their typical examples, respectively. As a consequence, alkanethiolate serves as a poor mediator of metal wave function, whereas C_(60) acts as a good mediator, which is responsible for tunneling mechanism and eventually electric conductivity in the relevant metal-organic-metal junctions. CBGSs are identified in bathocuproine films deposited on K-covered Au, where the K atoms migrate into the film to form an organic-metal complex. The CBGSs are distributed over the multilayer film, in contrast to the case of CIGS. With increasing film thickness, the CBGSs exhibit incommensurate energy shifts with the valence band top of the film, indicating that the Schottky-Mott model breaks down as evaluating charge transport in organic-metal systems.
机译：系统地理解和控制在有机金属界面处形成的间隙状态是制造功能性有机金属系统的关键因素，就像半导体器件中的异质结一样。我们在此报告亚稳态原子电子光谱法和第一性原理密度泛函计算法对金属衬底费米能级附近的能隙态进行表征。有机金属体系中的间隙状态分为两类，即化学吸附诱导的间隙状态（CIGSs）和基于复合物的间隙状态（CBGSs）。 CIGSs可以进一步分类为金属波函数以指数衰减的方式短距离拖入化学吸附物质中（阻尼型），还是通过与有机轨道混合而充分暴露于化学吸附物质中（传播型）。典型的例子是在链烷硫醇盐和Pt（111）的C_（60）中观察到的CIGS。结果，链烷硫醇盐作为金属波函数的较差的介体，而C_（60）则作为良好的介体，其负责隧穿机理并最终导致相关金属-有机-金属结中的电导率。在沉积在被K覆盖的Au上的浴嘌呤膜中鉴定出CBGS，其中K原子迁移到膜中形成有机金属络合物。与CIGS的情况相反，CBGS分布在多层膜上。随着薄膜厚度的增加，CBGS的能量位移与薄膜的价带顶部不相称，表明肖特基-莫特模型在评估有机金属系统中的电荷传输时发生了破坏。

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