结构转变方式对光致变色分子开关输运性能影响的从头计算研究（英文）

doi:10.13208/j.electrochem.130881

电化学（中英文） ›› 2014, Vol. 20 ›› Issue (3): 243-259. doi: 10.13208/j.electrochem.130881

• 基础电化学近期研究专辑(武汉大学陈胜利教授主编) • 上一篇下一篇

结构转变方式对光致变色分子开关输运性能影响的从头计算研究（英文）

贺园园，赵健伟^*

南京大学化学化工学院，生命分析化学国家重点实验室，江苏南京 210008

收稿日期:2013-08-08 修回日期:2013-11-05 出版日期:2014-06-28 发布日期:2013-11-10
通讯作者: 赵健伟 E-mail:zhaojw@nju.edu.cn
基金资助:
This work was supported by National Natural Science Foundation of China (Nos. 51071084, 21273113, 21121091 and 11204120) and National Key Technology R&D Program of China (No. 2012BAF03B05)

Effects of Conformational Transformations on Electronic Transport Properties of Optical Molecular Switches: An ab initio Study

HE Yuan-yuan, ZHAO Jian-wei^*

State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China

Received:2013-08-08 Revised:2013-11-05 Published:2014-06-28 Online:2013-11-10
Contact: ZHAO Jian-wei E-mail:zhaojw@nju.edu.cn
Supported by:
This work was supported by National Natural Science Foundation of China (Nos. 51071084, 21273113, 21121091 and 11204120) and National Key Technology R&D Program of China (No. 2012BAF03B05)

摘要/Abstract

摘要： 采用密度泛函理论方法系统地研究了由不同结构转变方式引发的一系列光致变色分子在用于分子开关时的电子输运性质. 对各种分子结构转变前后的最高占据轨道(HOMO)与最低空轨道(LUMO)的能级间隙(HLG)、前线轨道的空间分布、电子透射谱和投影电子态密度(PDOS)谱进行了计算和讨论. 结果表明，相似的结构转变方式通常造成分子具有相似的电流开关性质，这与分子的共轭程度又有一定的关系. 比较各种分子的电流开关比后发现偶氮苯结构单元具有最大的电流开关比.

关键词: 结构转变方式, 光致变色, 电子传递, 电流开关比, 分子轨道

Abstract: A series of model molecules with 4 kinds of conformational transformations have been investigated as optical molecular switches by using density functional theory combined with nonequilibrium Green’s function method. The theoretical calculations show that molecules after conformational transformations have photoswitching characteristics. We find that the photochromic molecules with the same conformational transformation usually have a similar current on/off state when they are applied as photoshwitches. Among these transformations, the molecular switch with E(“trans”)/Z(“cis”)-isomerisation of the NN double bond has the highest current on-off ratio. The influences of the energy gap (HLG) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), spatial distributions, transmission and projected density of states (PDOS) spectra on the electronic transport through the optical molecular switches are discussed in detail.

Key words: conformational transformation, photochrome, electronic transport, current on-off ratio, molecular orbitals

中图分类号:

O621.13
O561

Support info: 点击下载Supporting Information

贺园园，赵健伟*. 结构转变方式对光致变色分子开关输运性能影响的从头计算研究（英文）[J]. 电化学（中英文）, 2014, 20(3): 243-259.

HE Yuan-yuan, ZHAO Jian-wei*. Effects of Conformational Transformations on Electronic Transport Properties of Optical Molecular Switches: An ab initio Study[J]. Journal of Electrochemistry, 2014, 20(3): 243-259.

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https://electrochem.xmu.edu.cn/CN/Y2014/V20/I3/243

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结构转变方式对光致变色分子开关输运性能影响的从头计算研究（英文）

Effects of Conformational Transformations on Electronic Transport Properties of Optical Molecular Switches: An ab initio Study

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