School of Chemical and Biomedical Engineering, Nanyang Technological University, 70 Nanyang Drive, Singapore, 637457.
Nanoscale. 2011 May;3(5):2324-8. doi: 10.1039/c1nr10095e. Epub 2011 Apr 19.
First-principle density functional theory calculations with quasiparticle corrections and many body effects are performed to study the electronic and optical properties of armchair graphene nanoribbons (AGNRs) with variant edges saturated by hydrogen atoms. The "effective width" method associated with the reported AGNR family effect is introduced to understand the electronic structures. The method is further confirmed by analyses of the optical transition spectra and the exciton wavefunctions. The optical properties, including the optical transition spectra, exciton binding energies and the distribution of exciton wavefunctions, can be tuned with the hydrogen saturation edge, thus providing an effective way to control the features of the AGNRs.
采用包含准粒子修正和多体效应的第一性原理密度泛函理论计算，研究了边缘由氢原子饱和的不同扶手椅型石墨烯纳米带（AGNR）的电子和光学性质。引入与所报道的 AGNR 家族效应相关的“有效宽度”方法来理解电子结构。该方法通过分析光学跃迁谱和激子波函数得到了进一步的证实。光学性质，包括光学跃迁谱、激子结合能和激子波函数的分布，可以通过氢饱和边缘进行调节，从而为控制 AGNR 的特性提供了一种有效的方法。
