锯齿型石墨烯纳米带能带结构和吸收光谱的研究-物理学;理论物理专业论文.docxVIP

dimension．The dimension．The geometry mainly decides electronic structure。SO it is of great importance to study the geometry of GNRs．According to its’different edges，ZGNRs are mainly clas- sifted to zigzag graphene nanoribbons(ZGNRs)with zigzag edges and armchair graphene nanoribbos(AGNRs)with armchair edges． Based on the tight—binding model，in ZGNRs the influence of bomldary structure on the band structure，specially the electrons of the valence and conductor bands ne盯the Fermi level，are studied in detailed．We construct the band structure and distribution of electrons on different atoms in a unit cell on the valence band near the Fermi level of ZGNRs with seven reasonable boundary structures．We find that NN—ZGNRs with no dangling atoms at both two edges，DN-ZGNRs with dangling atoms only at one edge，SPP．ZGNRs and ASPP— ZGNPus with pentagons at both two edges are metallic．DD．ZGNRs with dangling atoms at both two edges，PN-ZGNRs with the defective structure of pentagons at one edge and no．dangling atoms at the other edge，PD—ZGNRs with pentagons at one edge and dangling atoms at the other edge al e semiconducting，and the energy gap is inversely proportional to the width of nanoribbons．But for DD-ZGNRs and PD—ZGNRs，the energy gap quickly reduces to zero with the increasing of width；for PN—ZGNRs，the energy gap decreases in index to a limited mlmber of 0．154eV．It’S found that different boundary structures have different effect on the distribution of electrons on the valence band near the EerIm level． 舡■■小 And the probability of electrons Oil the valence band near the Fermi level on the atoms of two edges of nanoribbons is relatively large．Furthermore，the optical properties of ZGNRs are studied．We calculate the absorption optical spectrum with the gradient approximation and demonstrate the main electronic excitations and changes of distribution of electrons 午，量1， 午，量1， 南京师范大学硕士学位论文 南京师范大学硕士学位论文 锯齿型石墨烯纳米带的能带结构和吸收光谱的研究 目录 摘 要 ； Abstract ．一 飞 r☆ 0 第一章绪论 1 1．1 石墨烯纳米带的概述 l 1．2 石