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

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 311-313)

Edited by:

Zhongning Guo

Pages:

526-529

DOI:

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

Citation:

C. J. Xia et al., "First-Principles Study of Triangle Terarylene as a Possible Optical Molecular Switch", Advanced Materials Research, Vols. 311-313, pp. 526-529, 2011

Online since:

August 2011

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Price:

$35.00

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