| ATOMIC AND MOLECULAR PHYSICS |
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Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch: an ab initio Study |
| XIA Cai-Juan1**, LIU De-Sheng2,3, ZHANG Ying-Tang1
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1School of Science, Xian Polytechnic University, Xi'an 710048
2School of Physics, Shandong University, Jinan 250100
3Department of Physics, Jining University, Qufu 273155
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| Cite this article: |
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XIA Cai-Juan, LIU De-Sheng, ZHANG Ying-Tang 2011 Chin. Phys. Lett. 28 093102 |
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Abstract The electronic transport properties of a naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's function formalism combined with first-principles density functional theory. The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation. Theoretical results show that the current through the open form is significantly larger than that through the closed form, which is different from other optical switches based on ring-opening reactions of the molecular bridge. The maximum on-off ratio (about 90) can be obtained at 1.4 V. The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap. Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.
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| Keywords:
31.15.Ar
71.15.Mb
73.23.-b 85.65.+h
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Received: 30 November 2010
Published: 30 August 2011
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