给/受体基团修饰的含5-9缺陷Zigzag碳纳米条带体系的非线性光学性质  

Theoretical Investigation on Nonlinear Optical Properties of the Donor / Acceptor-decorated Zigzag Graphene Nanoribbons with the 5-9 Defect

作　　者：张雪莹[1] 于广涛[1] 陈巍[1] 黄旭日[1] 

机构地区：[1]吉林大学理论化学研究所,长春130023

出　　处：《高等学校化学学报》2015年第11期2204-2210,共7页Chemical Journal of Chinese Universities

基　　金：国家'九七三'计划项目(批准号:2012CB932800);国家自然科学基金(批准号:21103065;21373099;21173097);教育部博士学科点基金(批准号:20110061120024;20130061110020);吉林省科技发展计划项目(批准号:20150101005JC)资助~~

摘　　要：采用密度泛函理论方法研究了给/受体基团修饰含5-9缺陷的Zigzag碳纳米条带(z GNR-D5-9)体系的结构和非线性光学性质.研究发现,给/受体基团修饰的z GNR-D5-9体系能表现出大的非线性光学响应,基团的修饰位置对β0值有明显影响.尤其,同时利用给/受体基团双边修饰z GNR-D5-9体系时能产生更大的β0值,给/受体基团修饰形成的Donor-π-Acceptor结构与缺陷的协同效应是体系表现出大的一阶超极化率的本质原因.In view of the inevitability of forming defect in the process of nanomaterial synthesis, we investiga- ted the structures and nonlinear optical（NLO） properties of the donor/acceptor-decorated zigzag graphene na- norlbbons with the 5-9 defect （ zGNR-D5-9） by means of the density functional theory computations. It is re- vealed that these donor/acceptor-decorated zGNR-D5-9 exhibit considerable NLO response, and the modified site of functional group can significantly impact the flo value. Particularly, simultaneously employing donor/ acceptor pair to decorate both sides of zGNR-D5-9 can achieve much larger β0 value, where the synergistic effect of donor-π-acceptor framework and the 5-9 defect should be responsible for the large first hyperpolari- zability of systems. These interesting results can provide the valuable insights and more reliable information for the design of new NLO material based on the graphene nanoribbons.

关 键 词：碳纳米条带 5-9缺陷 给/受体基团 非线性光学性质 一阶超极化率 

分 类 号：O641[理学—物理化学]