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Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcc.7b09558
Brendan J. Gifford 1 , Svetlana Kilina 1 , Han Htoon , Stephen K. Doorn , Sergei Tretiak
Affiliation  

Recent spectroscopic studies have revealed the appearance of multiple low-energy peaks in the fluorescence of single-walled carbon nanotubes (SWCNTs) upon their covalent functionalization by aryl groups. The photophysical nature of these low energy optical bands is of significant interest in the quest to understand their appearance and to achieve their precise control via chemical modification of SWCNTs. This theoretical study explains the specific energy dependence of emission features introduced in chemically functionalized (6,5) SWCNTs with aryl bromides at different conformations and in various dielectric media. Calculations using density functional theory (DFT) and time dependent DFT (TD-DFT) show that the specific isomer geometry—the relative position of functional groups on the carbon-ring of the nanotube—is critical for controlling the energies and intensities of optical transitions introduced by functionalization, while the dielectric environment and the chemical composition of functional groups play less significant roles. The predominant effects on optical properties as a result of functionalization conformation are rationalized by exciton localization on the surface of the SWCNT near the dopant sp3-defect but not onto the functional group itself.

中文翻译:

芳基官能化碳纳米管中的激子定位和光发射

最近的光谱研究表明,单壁碳纳米管(SWCNT)在被芳基共价官能化后,在荧光中会出现多个低能峰。这些低能光学带的光物理性质对于寻求了解它们的外观并通过对SWCNT进行化学修饰来实现对它们的精确控制至关重要。这项理论研究解释了在具有不同构象和各种介电介质的情况下,在化学官能化的(6,5)SWCNT中使用的芳基溴化物具有特定的能量依赖性。使用密度泛函理论(DFT)和随时间变化的DFT(TD-DFT)进行的计算表明,特定的异构体几何形状(官能团在纳米管碳环上的相对位置)对于控制光跃迁的能量和强度至关重要通过功能化引入,而介电环境和官能团的化学组成所起的作用不那么重要。通过官能化构象对光学性质的主要影响可通过在掺杂剂sp附近的SWCNT表面上的激子局部化来合理化3-缺陷,但不影响官能团本身。
更新日期:2017-11-16
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