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A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications

机译：一种用于纳米光电应用的后过渡金属合金介质函数库

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摘要

Accurate complex dielectric functions are critical to accelerate the development of rationally designed metal alloy systems for nanophotonic applications, and to thereby unlock the potential of alloying for tailoring nanostructure optical properties. To date, however, accurate alloy dielectric functions are widely lacking. Here, a time-dependent density-functional theory computational framework is employed to compute a comprehensive binary alloy dielectric function library for the late transition metals most commonly employed in plasmonics (Ag, Au, Cu, Pd, Pt). Excellent agreement is found between electrodynamic simulations based on these dielectric functions and selected alloy systems experimentally scrutinized in 10 at% composition intervals. Furthermore, it is demonstrated that the dielectric functions can vary in very non-linear fashion with composition, which paves the way for non-trivial optical response optimization by tailoring material composition. The presented dielectric function library is thus a key resource for the development of alloy nanomaterials for applications in nanophotonics, optical sensors, and photocatalysis.
机译：准确的复杂介电功能对于加速合理设计的金属合金系统进行纳米光电应用至关重要，从而解锁合金化用于剪裁纳米结构光学性质的潜力。然而，迄今为止，准确的合金介质功能越来越缺乏。这里，采用时间依赖的密度 - 功能理论计算框架来计算用于在血浆（Ag，Au，Cu，Pd，Pt）中最常使用的后过渡金属的综合二元合金介质功能库。基于这些介电功能的电动力学模拟和所选合金系统在实验上仔细仔细仔细仔细仔细仔细仔细检查的优异协议。此外，证明介电功能可以以非常非线性的方式变化与组合物，其通过纵向材料组合物来铺平非普通光学响应优化的方式。因此，所呈现的介电功能库是用于在纳米运动学，光学传感器和光催化中应用的合金纳米材料的关键资源。

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