Low work function of the (1000) Ca2N surface

M. A. Uijttewaal; G. A.  de Wijs; R. A.  de Groot

doi:10.1063/1.1767611

Low work function of the (1000) Ca2N surface

M. A. Uijttewaal
, G. A. de Wijs
, R. A. de Groot

Zernike Institute for Advanced Materials

Research output: Contribution to journal › Article › Academic

27 Citations (Scopus)

354 Downloads (Pure)

Abstract

Polymer diodes require cathodes that do not corrode the polymer but do have low work function to minimize the electron injection barrier. First-principles calculations demonstrate that the work function of the (1000) surface of the compound Ca2N is half an eV lower than that of the elemental metal Ca (2.35 vs 2.87 eV). Moreover, its reactivity is expected to be smaller. This makes Ca2N an interesting candidate to replace calcium as cathode material for polymer light emitting diode devices.

Original language	English
Pages (from-to)	1751-1753
Number of pages	3
Journal	Journal of Applied Physics
Volume	96
Issue number	3
DOIs	https://doi.org/10.1063/1.1767611
Publication status	Published - 1-Aug-2004

Keywords

LIGHT-EMITTING-DIODES
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
LIQUID-METALS
ELECTRON-GAS
BASIS-SET
PSEUDOPOTENTIALS
ACCURATE
FILMS

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title = "Low work function of the (1000) Ca2N surface",

abstract = "Polymer diodes require cathodes that do not corrode the polymer but do have low work function to minimize the electron injection barrier. First-principles calculations demonstrate that the work function of the (1000) surface of the compound Ca2N is half an eV lower than that of the elemental metal Ca (2.35 vs 2.87 eV). Moreover, its reactivity is expected to be smaller. This makes Ca2N an interesting candidate to replace calcium as cathode material for polymer light emitting diode devices.",

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note = "Relation: http://www.rug.nl/scheikunde/ date\_submitted:2006 Rights: University of Groningen. Materials Science Centre",

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doi = "10.1063/1.1767611",

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AU - Uijttewaal, M. A.

AU - de Wijs, G. A.

AU - de Groot, R. A.

N1 - Relation: http://www.rug.nl/scheikunde/ date_submitted:2006 Rights: University of Groningen. Materials Science Centre

PY - 2004/8/1

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N2 - Polymer diodes require cathodes that do not corrode the polymer but do have low work function to minimize the electron injection barrier. First-principles calculations demonstrate that the work function of the (1000) surface of the compound Ca2N is half an eV lower than that of the elemental metal Ca (2.35 vs 2.87 eV). Moreover, its reactivity is expected to be smaller. This makes Ca2N an interesting candidate to replace calcium as cathode material for polymer light emitting diode devices.

AB - Polymer diodes require cathodes that do not corrode the polymer but do have low work function to minimize the electron injection barrier. First-principles calculations demonstrate that the work function of the (1000) surface of the compound Ca2N is half an eV lower than that of the elemental metal Ca (2.35 vs 2.87 eV). Moreover, its reactivity is expected to be smaller. This makes Ca2N an interesting candidate to replace calcium as cathode material for polymer light emitting diode devices.

KW - LIGHT-EMITTING-DIODES

KW - INITIO MOLECULAR-DYNAMICS

KW - TOTAL-ENERGY CALCULATIONS

KW - AUGMENTED-WAVE METHOD

KW - LIQUID-METALS

KW - ELECTRON-GAS

KW - BASIS-SET

KW - PSEUDOPOTENTIALS

KW - ACCURATE

KW - FILMS

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DO - 10.1063/1.1767611

M3 - Article

VL - 96

SP - 1751

EP - 1753

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 3

ER -

Low work function of the (1000) Ca2N surface

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