The I-V Characteristics of the 3,3',5',5-Tetra-Tert-Butyl-Azobenzene Optical Molecular Switch: A First-Principles Study

Abstract:

By applying nonequilibrium Green’s function formalism combined first-principles density functional theory, we investigate the electronic transport properties of 3,3′,5,5′-Tetra-tert-butyl-azobenzene(meta-TBA) optical molecular switch. This molecular switch comprises a meta-TBA molecule with the trans and cis forms, which can be reversed from one structure to another one upon photoexcitation. The influence of HOMO-LUMO gaps and the spatial distributions of molecular orbitals on the electronic transport through the molecular device are discussed in detail. Theoretical results show that there is a large current ratio in bias window, which suggests that this system can be one of good candidates for optical switches due to this unique advantage, and have real applications in the molecular circuit.

• Periodical: Advanced Materials Research (Volumes 152-153)
• Pages: 839-842
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.152-153.839
• Online since: October 2010
• Authors: Cai Juan Xia, Han Chen Liu, Chang Feng Fang
• Keywords: Density Function Theory (DFT), Electronic Transport, Molecular Switch, Nonequilibrium Green’s Function

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