生物异质结对萤火虫发色团荧光来源和效率的影响
Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores
摘要：
在荧光机理的分析中，我们提出了异质结效应的概念。在该分析之后，并且关于发色团的功能片段之间的HOMO-LUMO间隙对齐，鉴定了三种主要的异质结类型（I、II和I*）。含时密度泛函理论计算萤火虫发色团的光吸收表明，最强的激发出现在酮形式的去质子化阴离子态。这可以通过其由于强生物异质结限制而引起的高HOMO-LUMO重叠来解释。研究还发现，噻唑环中的氮原子，由于其较大的电负性，在发射过程中起着关键作用，当HOMO和LUMO在其位置重叠时，其重要性增加。这一原理被应用于增强生色团的荧光效率，并指导分子光电子器件的功能化。
英文摘要：
We propose the heterojunction effect in the analysis of the fluorescence mechanism of the firefly chromophore. Following this analysis, and with respect to the HOMO-LUMO gap alignment between the chromophore's functional fragments, three main heterojunction types (I, II, and I*) are identified. Time-dependent density-functional theory optical absorption calculations for the firefly chromophore show that the strongest excitation appears in the deprotonated anion state of the keto form. This can be explained by its high HOMO-LUMO overlap due to strong bio-heterojunction confinement. It is also found that the nitrogen atom in the thiazolyl rings, due to its larger electronegativity, plays a key role in the emission process, its importance growing when HOMO and LUMO overlap at its location. This principle is applied to enhance the chromophore's fluorescence efficiency and to guide the functionalization of molecular optoelectronic devices.
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