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

Authors

Yuan-yuan HE, State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China;
Jian-wei ZHAO, State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China;Follow

Corresponding Author

Jian-wei ZHAO(jwzhao@zjxu.edu.cn)

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.

Graphical Abstract

Keywords

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

DOI Link

https://doi.org/10.13208/j.electrochem.130881

Publication Date

2014-06-28

Online Available Date

2013-11-10

Revised Date

2013-11-05

Received Date

2013-08-08

Recommended Citation

Yuan-yuan HE, Jian-wei ZHAO. 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.
DOI: 10.13208/j.electrochem.130881
Available at: https://jelectrochem.xmu.edu.cn/journal/vol20/iss3/6