手性碳纳米管光谱的多体格林函数理论研究  

Many-body Perturbation Theory Calculations on Optical Properties of Chiral Carbon Nanotubes

作　　者：牟景林 裴永虎 MU Jing-lin;PEI Yong-hu(School of Chemistry and Chemical Engineering,Shandong University of Technology,Zibo 255049,China)

机构地区：[1]山东理工大学化学化工学院

出　　处：《聊城大学学报（自然科学版）》2020年第1期35-40,共6页Journal of Liaocheng University:Natural Science Edition

基　　金：国家自然科学基金项目（21703121）资助

摘　　要：碳纳米管是典型的一维材料,在光电器件中具有潜在的应用价值,实验发现缺陷会使碳纳米管光谱产生红移的卫星峰,但这些红移峰的起源并不清楚.我们应用多体格林函数理论中的GW方法和Bethe-Salpeter方程,计算了手性的(6,4)碳纳米管的能带和吸收光谱,在此基础上探讨了空位和Stone-Wales两种本征缺陷对碳纳米管的影响,并与非手性的(n,0)碳纳米管做了比较,揭示了碳纳米管中红移卫星峰的产生机理.这些发现为碳纳米管在光电子领域的应用提供了一定的参考,具有重要的价值.Carbon nanotubes(CNTs)are typical one-dimensional materials,which have potential applications in optoelectronic devices.The existence of defects in CNTs can tune the electronic properties,leading to red-shifted satellite peaks in CNTs spectra,but the origin of these redshift peaks is not clear.Using the GW method and the Bethe-Salpeter equation within the ab initio many-body perturbation theory,we calculate the band structures and optical spectra of chiral(6,4)CNTs.Based on this,two kinds of defects,single vacancy and Stone-Wales defects are taking into account.The results of(6,4)tube is compared with that of achiral(n,0)CNTs.These findings reveals the mechanism of red-shifted satellite peaks in CNTs and provide inspirations for the application of CNTs in the field of optoelectronics.

关 键 词：手性碳纳米管 多体格林函数理论 GW方法 BETHE-SALPETER方程 本征缺陷 

分 类 号：Q644.11[生物学—生物物理学]