Density functional calculations on the ionization potentials of (CuPc) n (n=1-6)

Sang Uck Lee; Young Kyu Han

doi:10.1016/j.theochem.2003.11.028

Density functional calculations on the ionization potentials of (CuPc) _n (n=1-6)

Sang Uck Lee, Young Kyu Han

Department of Energy and Materials Engineering

LG Corporation

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

9 Scopus citations

Abstract

We use density functional theory approaches to calculate ionization potentials (IP) of copper phthalocyanine (CuPc)_n (n=1-6). The IP of solid-state CuPc is estimated to be 5.01eV from the calculated molecular results. Our result is in good agreement with ultraviolet photoelectron spectroscopy and cyclic voltammetry measurements on solid-state films of CuPc.

Original language	English
Pages (from-to)	231-234
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	672
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2003.11.028
State	Published - 1 Mar 2004

Keywords

Copper phthalocyanine
Density functional calculation
Ionization potential
Organic light-emitting diode
Solid-state

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10.1016/j.theochem.2003.11.028

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abstract = "We use density functional theory approaches to calculate ionization potentials (IP) of copper phthalocyanine (CuPc)n (n=1-6). The IP of solid-state CuPc is estimated to be 5.01eV from the calculated molecular results. Our result is in good agreement with ultraviolet photoelectron spectroscopy and cyclic voltammetry measurements on solid-state films of CuPc.",

keywords = "Copper phthalocyanine, Density functional calculation, Ionization potential, Organic light-emitting diode, Solid-state",

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AU - Lee, Sang Uck

AU - Han, Young Kyu

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Y1 - 2004/3/1

N2 - We use density functional theory approaches to calculate ionization potentials (IP) of copper phthalocyanine (CuPc)n (n=1-6). The IP of solid-state CuPc is estimated to be 5.01eV from the calculated molecular results. Our result is in good agreement with ultraviolet photoelectron spectroscopy and cyclic voltammetry measurements on solid-state films of CuPc.

AB - We use density functional theory approaches to calculate ionization potentials (IP) of copper phthalocyanine (CuPc)n (n=1-6). The IP of solid-state CuPc is estimated to be 5.01eV from the calculated molecular results. Our result is in good agreement with ultraviolet photoelectron spectroscopy and cyclic voltammetry measurements on solid-state films of CuPc.

KW - Copper phthalocyanine

KW - Density functional calculation

KW - Ionization potential

KW - Organic light-emitting diode

KW - Solid-state

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DO - 10.1016/j.theochem.2003.11.028

M3 - Article

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SP - 231

EP - 234

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Density functional calculations on the ionization potentials of (CuPc) _n (n=1-6)

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Keywords

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