标题：Theoretical Investigation of Quasiparticle Band Structures and Optical Spectra of Large-diameter Semiconducting Single-walled Carbon Nanotubes
作者：Xia, Y. Y.; Mu, J. L.; Leng, X.; Ma, Y. C.; Zhao, M. W.; Liu, X. D.; Fang, J. X.
作者机构：[Ma, Y. C.] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.; [Xia, Y. Y.; Fang, J. X.] Shandong Univ, Adv Res Ctr Opt, Jinan 250 更多
会议名称：8th Annual IEEE International Conference on Nano/Micro Engineered and Molecular Systems (NEMS)
会议日期：APR 07-10, 2013
来源：2013 8TH ANNUAL IEEE INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (IEEE NEMS 2013)
关键词：SWCNTs; energy gap; exciton binding energy
摘要：Using ab initio many-body perturbation theory (within GW approximation and Bethe-Salpeter equation), including electronic exchange, correlation, and electron-hole interaction effects, we study the optical properties of large-diameter semiconducting single-walled carbon nanotubes (SWCNTs). The calculated energies of the lowest two optically allowed transitions (E-11 and E-22) agree well with those deduced from experiments. The lowest optical allowed transition of these tubes is between the first two van Hove singularities on each side of the Fermi level, which is different from that of small-diameter tubes. The exciton binding energy for E-11 is calculated, which is consistent with that of the experiments.