The effect of water on the electronic and field emission properties of inorganic AlN nanocones: Computational study

Saedi, Leila; Jameh‐Bozorghi, Saeed; Maskanati, Maryam; Soleymanabadi, Hamed

doi:10.1016/j.inoche.2018.02.011

Cited by 31 publications

(2 citation statements)

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“…AlOOH became the predominated product with the temperature further increasing up to 80–90 °C. Besides above work, some theoretical studies , have been reported to explore the effect of water adsorption on the AlN nanocones and nanotubes. Bartel et al .…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Reaction of Water on the AlN(0001) Surface from First Principles

et al. 2019

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Aluminum nitride (AlN) with a combination of very high thermal conductivity and excellent electrical insulation properties exhibits wide applications. However, it is quite sensitive to a moist environment and hydrolyzes slowly in water. In this work, density functional theory was adopted to examine the atomistic reaction mechanism on the wurtzite AlN( 0001) surface. The results indicate that water molecules are preferentially adsorbed at the top site of the AlN(0001) surface. The decomposition of adsorbed H 2 O into OH and H on the AlN(0001) surface occurs spontaneously without any energy barrier. However, a further dissociation reaction of OH into O and H has an energy barrier of 22.046 kcal/ mol. The dissociation of H 2 O is strongly dependent on the H 2 O coverage when more water molecules are adsorbed. Ammonia (NH 3 ) is determined as the dominant gas product at 4/9 monolayer H 2 O coverage, which will induce N vacancy (V N ) formation in AlN ceramic. The V N will be occupied by O 2− after geometry optimization and plays an acceleration role in the degradation of AlN by water. H 2 O adsorption and the formation of NH 3 occur alternately with the H 2 O coverage increasing. An OH−Al−O layer is formed as a precursor of AlOOH after the first AlN bilayer is fully degraded. This work can guide the manufacture and application of AlN from the theoretical viewpoint.

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Section: Introductionmentioning

confidence: 99%

Adsorption and Reaction of Water on the AlN(0001) Surface from First Principles

et al. 2019

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“…The high thermal conductivity coupled with high volume resistivity and dielectric strength leads to its application as substrates and packaging for high power or high-density assemblies of microelectronic components. It is the ideal material for applications in field emitters, flexible pulse-wave sensors, and ultraviolet nanolasers [6][7][8][9]. The efficient visible luminescence of AlN nanostructures (shortly AlN NSs) in the 2-4 eV region makes it a promising candidate for light-emitting applications [10].…”

Section: Introductionmentioning

confidence: 99%

Morphological diversity of AlN nano- and microstructures: synthesis, growth orientations and theoretical modelling

Nersisyan

Lee

Kim

et al. 2019

International Materials Reviews

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Recent developments have seen breakthroughs in zero-, one-, two-, and three-dimensional AlN micro-and nanostructures, such as nanoparticles, nanowires, nanotubes, thin films and 3D multifold symmetry crystals. The attractive electrical, optical, and thermal properties of AlN make these materials irreplaceable for microelectrochemical systems (MEMS), surface acoustic waves (SAWs) and light emitting diodes (LED). The significant interest in the field of AlN nanostructure synthesis and application encouraged us to summarise the reported data to better understand the physical and chemical aspects of AlN crystal growth processes. Four main topics are covered in this review article: (1) the morphological diversity of AlN nanoand microstructures; (2) formation mechanisms and growth dynamics; (3) theoretical simulation of growth processes based on density functional theory (DFT) and phase field (PF) modelling approaches; (4) application and devices. This article also provides a perspective on future research relevant to AlN micro-and nanostructures.

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