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

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 07期

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.

引用

页数：4

共 28 条

[1] Density-functional method for nonequilibrium electron transport -: art. no. 165401
Brandbyge, M
Mozos, JL
Ordejón, P
Taylor, J
Stokbro, K
[J]. PHYSICAL REVIEW B, 2002, 65 (16) : 1654011 - 16540117
[2] Unified description of molecular conduction: From molecules to metallic wires
Damle, PS
Ghosh, AW
Datta, S
[J]. PHYSICAL REVIEW B, 2001, 64 (20)
[3] Current-voltage characteristics of self-assembled monolayers by scanning tunneling microscopy
Datta, S
Tian, WD
Hong, SH
Reifenberger, R
Henderson, JI
Kubiak, CP
[J]. PHYSICAL REVIEW LETTERS, 1997, 79 (13) : 2530 - 2533
[4] One-way optoelectronic switching of photochromic molecules on gold
Dulic, D
van der Molen, SJ
Kudernac, T
Jonkman, HT
de Jong, JJD
Bowden, TN
van Esch, J
Feringa, BL
van Wees, BJ
[J]. PHYSICAL REVIEW LETTERS, 2003, 91 (20)
[5] Theoretical study of electrical conduction through a molecule connected to metallic nanocontacts
Emberly, EG
Kirczenow, G
[J]. PHYSICAL REVIEW B, 1998, 58 (16) : 10911 - 10920
[6] Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
Ernzerhof, M
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) : 5029 - 5036
[7] A density functional method for the calculation of the zero-voltage conductance of molecular electronic devices
Ernzerhof, M
Zhuang, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101 (05) : 557 - 563
[8] ERNZERHOF M, UNPUB
[9] ERZNZERHOF M, UNPUB
[10] Conductance of molecular wires and transport calculations based on density-functional theory
Evers, F
Weigend, F
Koentopp, M
[J]. PHYSICAL REVIEW B, 2004, 69 (23) : 235411 - 1

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