Brightening of Dark Excitons in Single-Walled Carbon Nanotubes:Investigation by Many-Body Green’s Function Theory  

单壁碳纳米管中暗激子变亮的多体格林函数理论研究

作　　者：Huabing Yin Yaru Liu Yuchen Ma 阴化冰;刘雅茹;马玉臣(山东大学化学与化工学院,济南250100;河南大学物理与电子学院计算材料科学研究所,河南省新能源材料与器件国际联合实验室,开封475004)

机构地区：[1]School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China [2]Institute for Computational Materials Science,International Joint Research Laboratory of New Energy Materials and Devices of Henan Province,School of Physics and Electronics,Henan University,Kaifeng 475004,China

出　　处：《Chinese Journal of Chemical Physics》2021年第6期861-866,I0004,共7页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21833004)。

摘　　要：Optical excitations of the hybrids,which are assembled by coupling single-walled carbon nanotubes(SWCNTs)with organic molecules through van der Waals interactions,are studied using ab initio manybody Green’s function theory.We take the semiconducting(7,0)SWCNT,the squarylium and oligothiophene molecules as the example.The E11 and E22 absorption peaks of the(7,0)tube can be redshifted by tens of meV.Most importantly,the lowest dark exciton of the(7,0)tube at the lower-energy side of E11 can be brightened by the interaction between the nanotube and molecules.Position of this new satellite absorption peak is influenced by the type of adsorbed molecule.These findings may be useful for tuning the emission energy and emission efficiency of CNTs.

关 键 词：EXCITON Carbon nanotube GW method Bethe-Salpeter equation Firstprinciples calculations 

分 类 号：TQ127.11[化学工程—无机化工] TB383.1[一般工业技术—材料科学与工程]