高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (11): 2204-2210.doi: 10.7503/cjcu20150613

• 物理化学 • 上一篇    下一篇

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

张雪莹, 于广涛, 陈巍(), 黄旭日()   

  1. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:2015-08-03 出版日期:2015-11-10 发布日期:2015-10-10
  • 作者简介:联系人简介: 黄旭日, 男, 博士, 教授, 博士生导师, 主要从事功能材料设计和化学微观反应机理研究. E-mail:huangxr@jlu.edu.cn;陈 巍, 女, 博士, 教授, 博士生导师, 主要从事低维纳米材料和非线性光学材料的结构与性能研究. E-mail:xychwei@gmail.com
  • 基金资助:
    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)和吉林省科技发展计划项目(批准号: 20150101005JC)资助

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

ZHANG Xueying, YU Guangtao, CHEN Wei*(), HUANG Xuri*()   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2015-08-03 Online:2015-11-10 Published:2015-10-10
  • Contact: CHEN Wei,HUANG Xuri E-mail:xychwei@gmail.com;huangxr@jlu.edu.cn
  • Supported by:
    † Supported by the National Basic Research Program of China(No.2012CB932800), the National Natural Science Foundation of China(Nos.21103065, 21373099, 21173097), the PhD Program Foundation of Ministry of Education, China(Nos.20110061120024, 20130061110020) and the Jilin Provincial Science and Technology Development Plan(No.20150101005JC)

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(zGNR-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zGNR-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zGNR-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.

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

Abstract:

In view of the inevitability of forming defect in the process of nanomaterial synthesis, we investigated the structures and nonlinear optical(NLO) properties of the donor/acceptor-decorated zigzag graphene nanoribbons with the 5-9 defect(zGNR-D5-9) by means of the density functional theory computations. It is revealed that these donor/acceptor-decorated zGNR-D5-9 exhibit considerable NLO response, and the modified site of functional group can significantly impact the β0 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.

Key words: Graphene nanoribbon, 5-9 Defect, Donor/acceptor group, Nonlinear optical property, The first hyperpolarizability

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