Mechanism of a molecular electronic photoswitch

被引:59
作者
Zhuang, M [1 ]
Ernzerhof, M [1 ]
机构
[1] Univ Montreal, Dept Chim, Montreal, PQ H3C 3J7, Canada
关键词
D O I
10.1103/PhysRevB.72.073104
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a simple non-self-consistent method for the calculation of the molecular conductance under finite bias voltage. Our approach is applied to a molecular photoswitch that has recently been investigated in break junction experiments [D. Dulic , Phys. Rev. Lett. 91, 207402 (2003)]. We obtain I-V characteristics that are qualitatively in agreement with experimental measurements. Employing our electronic structure calculations, we provide a detailed explanation for the switching behavior observed in experiment.
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