Electronic and charge-transport properties of the Au3(CH 3Ni=COCH3)3 crystal: A density functional theory study

Lingyun Zhu; Veaceslav Coropceanu; Yuanping Yi; Bhaskar Chilukuri; Thomas R. Cundari; Jean Luc Brédas

doi:10.1021/jz400950v

Electronic and charge-transport properties of the Au₃(CH ₃Ni=COCH₃)₃ crystal: A density functional theory study

Lingyun Zhu, Veaceslav Coropceanu, Yuanping Yi, Bhaskar Chilukuri, Thomas R. Cundari, Jean Luc Brédas^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

Density functional theory was used to investigate the electronic and charge-transport properties of the trinuclear gold Au₃(CH ₃Ni=COCH₃)₃ crystal. Hole transport is found to be anisotropic and characterized by a very small effective mass of about 0.21 m₀ along the stacking direction of the Au₃ molecules. Interestingly, the calculations suggest an isotropic character of electron transport, for which the effective mass is about 1 m₀. We show that while the interstack interactions facilitate electron transport in the directions perpendicular to the stacks, they act to diminish this transport along the stacking directions. Overall, the present results indicate that this compound is a promising ambipolar material for application in electronic devices.

Original language	English (US)
Pages (from-to)	2186-2189
Number of pages	4
Journal	Journal of Physical Chemistry Letters
Volume	4
Issue number	13
DOIs	https://doi.org/10.1021/jz400950v
State	Published - Jul 3 2013
Externally published	Yes

Keywords

ambipolar charge transport
density functional theory
gold-trimer complexes
organic electronics
organo-metallic complexes

ASJC Scopus subject areas

General Materials Science
Physical and Theoretical Chemistry

Access to Document

10.1021/jz400950v

Cite this

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title = "Electronic and charge-transport properties of the Au3(CH 3Ni=COCH3)3 crystal: A density functional theory study",

abstract = "Density functional theory was used to investigate the electronic and charge-transport properties of the trinuclear gold Au3(CH 3Ni=COCH3)3 crystal. Hole transport is found to be anisotropic and characterized by a very small effective mass of about 0.21 m0 along the stacking direction of the Au3 molecules. Interestingly, the calculations suggest an isotropic character of electron transport, for which the effective mass is about 1 m0. We show that while the interstack interactions facilitate electron transport in the directions perpendicular to the stacks, they act to diminish this transport along the stacking directions. Overall, the present results indicate that this compound is a promising ambipolar material for application in electronic devices.",

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T1 - Electronic and charge-transport properties of the Au3(CH 3Ni=COCH3)3 crystal

T2 - A density functional theory study

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AU - Coropceanu, Veaceslav

AU - Yi, Yuanping

AU - Chilukuri, Bhaskar

AU - Cundari, Thomas R.

AU - Brédas, Jean Luc

PY - 2013/7/3

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AB - Density functional theory was used to investigate the electronic and charge-transport properties of the trinuclear gold Au3(CH 3Ni=COCH3)3 crystal. Hole transport is found to be anisotropic and characterized by a very small effective mass of about 0.21 m0 along the stacking direction of the Au3 molecules. Interestingly, the calculations suggest an isotropic character of electron transport, for which the effective mass is about 1 m0. We show that while the interstack interactions facilitate electron transport in the directions perpendicular to the stacks, they act to diminish this transport along the stacking directions. Overall, the present results indicate that this compound is a promising ambipolar material for application in electronic devices.

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