Do Aviram-Ratner diodes rectify?

被引：233

作者：

Stokbro, K ^{[1
]}

Taylor, J ^{[1
]}

Brandbyge, M ^{[1
]}

机构：

[1] Tech Univ Denmark, Mikroeleckt Ctr, MIC, DK-2800 Lyngby, Denmark

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2003年 / 125卷 / 13期

关键词：

D O I：

10.1021/ja028229x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present state-of-the-art first principles calculations for the IV characteristics of a donor-insulator-acceptor (DσA) type molecular diode anchored with thiolate bonds to two gold electrodes. We find very poor diode characteristics of the device, and the origin of this is analyzed in terms of the bias-dependent electronic structure. At zero bias, the highest occupied molecular orbital (HOMO) is confined to the D part, and the lowest unoccupied molecular orbital (LUMO) is confined to the A part, while at 3.8 V the two states align, and this gives rise to an increasing current. The latter is a potential mechanism for rectification and may in some cases lead to favorable diode characteristics. We identify the origin of the vanishing rectification for the investigated molecule, and on the basis of this we suggest parameters which are important for successful chemical engineering of DσA rectifiers. Copyright © 2003 American Chemical Society.

引用

页码：3674 / 3675

页数：2

共 13 条

[1] MOLECULAR RECTIFIERS
AVIRAM, A
RATNER, MA
[J]. CHEMICAL PHYSICS LETTERS, 1974, 29 (02) : 277 - 283
[2] 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
[3] Self-assembled molecular rectifiers
Dhirani, A
Lin, PH
GuyotSionnest, P
Zehner, RW
Sita, LR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (12) : 5249 - 5253
[4] Architectures for molecular electronic computers: 1. Logic structures and an adder designed from molecular electronic diodes
Ellenbogen, JC
Love, JC
[J]. PROCEEDINGS OF THE IEEE, 2000, 88 (03) : 386 - 426
[5] Thiols and disulfides on the Au(111) surface:: The headgroup-gold interaction
Grönbeck, H
Curioni, A
Andreoni, W
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (16) : 3839 - 3842
[6] Theory of electrical rectification in a molecular monolayer
Krzeminski, C
Delerue, C
Allan, G
Vuillaume, D
Metzger, RM
[J]. PHYSICAL REVIEW B, 2001, 64 (08):
[7] MOLECULAR RECTIFIER
MARTIN, AS
SAMBLES, JR
ASHWELL, GJ
[J]. PHYSICAL REVIEW LETTERS, 1993, 70 (02) : 218 - 221
[8] Unimolecular electrical rectification in hexadecylquinolinium tricyanoquinodimethanide
Metzger, RM
Chen, B
Hopfner, U
Lakshmikantham, MV
Vuillaume, D
Kawai, T
Wu, XL
Tachibana, H
Hughes, TV
Sakurai, H
Baldwin, JW
Hosch, C
Cava, MP
Brehmer, L
Ashwell, GJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (43) : 10455 - 10466
[9] Current-voltage curves of atomic-sized transition metal contacts: An explanation of why Au is ohmic and Pt is not
Nielsen, SK
Brandbyge, M
Hansen, K
Stokbro, K
van Ruitenbeek, JM
Besenbacher, F
[J]. PHYSICAL REVIEW LETTERS, 2002, 89 (06) : 066804/1 - 066804/4
[10] SanchezPortal D, 1997, INT J QUANTUM CHEM, V65, P453, DOI 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO

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