Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

Knox, John E.; Halls, Mathew D.; Hratchian, Hrant P.; Schlegel, H. Bernhard

doi:10.1039/b514898g

Cited by 69 publications

(52 citation statements)

References 54 publications

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“…Despite numerous academic and industrial investigations of such systems, significant problems remain, particularly regarding device lifetime. The Alq 3 molecule is susceptible to decomposition through reaction with water molecules [64] or metal atoms from the cathode layer [65,66]. X-ray spectroscopy is commonly used to further reveal the interaction of water or metal ions with the Alq 3 molecule and the pathway by which the complex decomposes.…”

Section: Example Spectramentioning

confidence: 99%

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Gilmore

Vinson

Shirley

et al. 2015

Computer Physics Communications

164

177

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We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by abinit or Quantumespresso, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as ocean (Obtaining Core Excitations from Ab initio electronic structure and NBSE) [Phys. Rev. B 83, 115106 (2011)]. Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO 3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq 3 ) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

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Section: Example Spectramentioning

confidence: 99%

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Gilmore

Vinson

Shirley

et al. 2015

Computer Physics Communications

164

177

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show abstract

“…[5][6][7][8][9][10] Alq 3 has been used frequently because of its good electronic conductivity and strong electroluminescence emission. [11,12] Many other Mq n chelates have also been demonstrated to be useful emitter materials. For instance, the Gaq 3 devices have a power efficiency that is approximately 50% higher than Alq 3 structures, suggesting that Gaq 3 might be a superior emitter material for display applications.…”

Section: Introductionmentioning

confidence: 99%

Cadmium(II) (8‐Hydroxyquinoline) Chloride Nanowires: Synthesis, Characterization and Glucose‐Sensing Application

Pan

Lin

Shen

et al. 2008

Adv Funct Materials

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Luminescent cadmium(II) (8‐hydroxyquinoline) chloride (CdqCl) complex nanowires are synthesized via a sonochemical solution route. The results of X‐ray photoelectron spectroscopy, energy dispersive X‐ray analysis, infrared spectroscopy, elemental analysis (EA), and atomic absorption spectroscopy demonstrate that the chemical composition of the product is Cd(C9H6NO)Cl. Transmission electron microscopy and scanning electron microscopy images show that the CdqCl product is wire‐like in structure, with a diameter of approximately 50 nm and an approximate length of 2–4 µm. The morphology and composition of the product can be transformed from Cdq2 micrometer‐scaled flakes to CdqCl nanowires by increasing the ratio of CdCl2/q. A new fluorescent sensing strategy for detecting H2O2 and glucose is developed and is based on the combination of the luminescent nanowires and the biocatalytic growth of Au nanoparticles. The quenching effects of Au nanoparticles and ${\rm AuCl}_4^ - $ on the fluorescence of CdqCl nanowires are investigated. The dominant factor for the fluorescence quenching of CdqCl nanowires is that the Stern–Volmer quenching constant of Au nanoparticles is larger than that of ${\rm AuCl}_4^ - $.

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“…Due to the need for improvement in the lifetime and stability of organic light emitting diodes (OLEDs), degradation mechanisms have been extensively studied [1][2][3][4]. One of the proposed degradation mechanisms in OLEDs incorporated with Alq 3 layer was decomposition in the presence of water and release of 8-hydroxyquinoline (HQ) [1][2][3]6]. It was found that HQ was released at temperatures above 90 C [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

“…Tris(8-hydroxyquinoline) aluminium (Alq 3 ) is a commonly used electron transport material in organic optoelectronic devices [1][2][3][4][5][6]. Due to the need for improvement in the lifetime and stability of organic light emitting diodes (OLEDs), degradation mechanisms have been extensively studied [1][2][3][4].…”

Section: Introductionmentioning

confidence: 99%

Preparation of 8-hydroxyquinoline wires by decomposition of tris(8-hydroxyquinoline) aluminium

Fung

Djurišić

et al. 2012

Journal of Experimental Nanoscience

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We fabricated 8-hydroxyquinoline (HQ) wires by two methods, decomposition of tris(HQ) aluminium at low pressure in a tube furnace and heating of HQ powder at atmospheric pressure. Fabricated wires were crystalline, and exhibited the same optical properties (absorption and photoluminescence) as HQ powder. While the properties of wires prepared by two different methods were the same, it should be noted that synthesis by decomposition of tris(HQ) aluminium required elimination of mechanical vibration of the growth tube. Implications of decomposition of tris(HQ) aluminium during organic vapour phase deposition growth on organic optoelectronic device performance are discussed.

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Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

Cited by 69 publications

References 54 publications

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Cadmium(II) (8‐Hydroxyquinoline) Chloride Nanowires: Synthesis, Characterization and Glucose‐Sensing Application

Preparation of 8-hydroxyquinoline wires by decomposition of tris(8-hydroxyquinoline) aluminium

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