通过合金化实现热载流子分布工程：为预期目的挑选元素
Hot carrier distribution engineering by alloying: picking elements for the desired purposes
AI总结：
提出基于DFT的计算方法研究金属合金光生热载流子分布，按电子结构分类元素并揭示不同组合对热载流子能量分布的调控机制，为合金化热载流子分布工程提供元素匹配工具包。
摘要：
金属合金有望在传感、催化和太阳能收集等应用中提供优于纯金属的热载流子生成分布。为特定应用寻找最佳合金构型的指导原则，需要理解合金组成与热载流子分布之间的联系。在此，我们提出了一种基于DFT的计算方法，基于态密度联合和电子结构来研究金属合金的光生热载流子分布。我们根据电子结构将金属分为闭d壳层、开d壳层、p区和s区元素。结果表明，结合闭d壳层元素能够调控纯金属典型的高能空穴分布，但也会导致由红外光激发产生热载流子，并由于能带折叠和分裂出现高能电子。这一特征作为合金化的涌现特性出现，只有在热载流子分布计算考虑动量守恒时才会被揭示。闭d壳层与开d壳层元素的结合允许在宽能量范围内大量产生热载流子，而闭d壳层元素与s区元素的合金化则为偏向高能电子的热电子分布打开了大门。d壳层与p区元素的结合产生适中的热载流子分布，其不对称性可通过成分进行调控。总体而言，这些将合金组成、能带结构和由此产生的载流子分布联系起来的见解，提供了一个工具包，用于匹配合金中的元素以刻意工程化热载流子分布。
英文摘要：
Metal alloys hold the promise of providing hot carrier generation distributions superior to pure metals in applications such as sensing, catalysis and solar energy harvesting. Guidelines for finding the optimal alloy configuration for a target application require understanding the connection between alloy composition and hot carrier distribution. Here we present a DFT-based computational approach to investigate the photo-generated hot carrier distribution of metal alloys based on the joint density of states and the electronic structure. We classified the metals by their electronic structure into closed d-shell, open d-shell, p-block and s-block elements. It is shown that combining closed d-shell elements enables modulating the distribution of highly energetic holes typical of pure metals but also leads to hot carrier production by IR light excitation and the appearance of highly energetic electrons due to band folding and splitting. This feature arises as an emergent property of alloying and is only unveiled when the hot carrier distribution computation takes momentum conservation into account. The combination of closed d-shell with open d-shell elements allows an abundant production of hot carriers in a broad energy range, while alloying a closed d-shell elements with an s-block element opens the door to hot electron distribution skewed toward high energy electrons. The combination of d-shell with p-block elements results in moderate hot carrier distribution whose asymmetry can be tuned by composition. Overall, the obtained insights that connect alloy composition, band structure and resulting carrier distribution provide a toolkit to match elements in an alloy for the deliberate engineering of hot carrier distribution.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
