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