First-Principles Study of Triangle Terarylene as a Possible Optical Molecular Switch

Cai Juan Xia; Han Chen Liu; Ji Xin Yin

doi:10.4028/www.scientific.net/AMR.311-313.526

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 311-313First-Principles Study of Triangle Terarylene as a...

First-Principles Study of Triangle Terarylene as a Possible Optical Molecular Switch

Abstract:

Using non-equilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of a triangle terarylene(open- and closed-ring forms) optical molecular switch. The influence of the HOMO-LUMO gaps and the spatial distributions of molecular orbitals on the quantum transport through the molecular device is discussed. Theoretical results show that the conductance of the closed-ring is 3-8 times larger than that of open-ring, which expect that this system can be one of good candidates for optical switches due to this unique advantage, and may have some potential applications in future molecular circuit.

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Advanced Materials Research (Volumes 311-313)

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526-529

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https://doi.org/10.4028/www.scientific.net/AMR.311-313.526

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August 2011

Authors:

Cai Juan Xia, Han Chen Liu, Ji Xin Yin

Keywords:

Density Function Theory (DFT), Electronic Transport, Nonequilibrium Green’s Function, Optical Molecular Switch

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