Growth mechanism of atomic layer deposition of zinc oxide: A density functional theory approach

Afshar, Amir; Cadien, Ken

doi:10.1063/1.4852655

Cited by 45 publications

(36 citation statements)

References 35 publications

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“…[ 31 ] Ren follows a similar approach for the same Et 2 Zn+H 2 O system, but considering reactions on the hydroxylated silicon substrate. [ 32 ] These studies show that the existence of hydroxyl groups on the silicon substrate lowers the activation energy.…”

Section: Ald Of Transition Metal Oxidesmentioning

confidence: 98%

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

et al. 2015

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Recent progress in the simulation of the chemistry of atomic layer deposition (ALD) is presented for technologically important materials such as alumina, silica, and copper metal. Self-limiting chemisorption of precursors onto substrates is studied using density functional theory so as to determine reaction pathways and aid process development. The main challenges for the future of ALD modeling are outlined.

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Section: Ald Of Transition Metal Oxidesmentioning

confidence: 98%

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

et al. 2015

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“…ZnO growth on either InGaAs or ZnO surface is very different . ZnO ALD on ZnO has been the subject of experimental works and more recently of density functional theory and Monte Carlo simulations . In addition, ZnO surface reactivity, which depends on surface polarity and reconstruction, has been studied .…”

Section: Discussionmentioning

confidence: 99%

In Situ Ellipsometry Study of the Early Stage of ZnO Atomic Layer Deposition on In_0.53Ga_0.47As

Skopin

Deschanvres

Renevier

2020

Physica Status Solidi (a)

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The initial stages of ZnO atomic layer deposition (ALD) on In0.53Ga0.47As (InGaAs) are studied by monitoring the ZnO film thickness in situ with spectroscopic ellipsometry. Using diethylzinc (DEZn) and water, at a substrate temperature equal to 120 °C, the presence of two different ZnO growth regimes prior to steady growth is found: a slow ZnO nucleation on InGaAs, 0.005 nm.cy−1 (growth delay), then a substrate‐inhibited growth of type II. Increasing the DEZn injection time, the growth delay shortens from 30 cycles down to 3 cycles; concomitantly, the steady growth rate increases from 0.18 to 0.23 nm.cy−1. The DEZn residence time and pressure increase during the first ALD cycle, allowing to suppress growth delay; instead, no change is observed when performing the same experiment with water. Atomic force microscopy (AFM) images show that the InGaAs surface roughens after the first cycle with a long DEZn pulse and residence time. The rough surface is likely at the origin of the growth delay elimination.

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“…The present theoretical method is widely used to describe the potential energy surfaces (PES) of zinc‐containing compounds ,− Vibrational frequencies of the optimized structures were computed at the same theoretical level without scaling to verify the nature of the stationary points. All minima (reactants, intermediates and products) had no imaginary frequencies while each TS had only one imaginary frequency.…”

Section: Methodsmentioning

confidence: 99%

DFT Study on the Gas‐Phase Potential Energy Surface Crossing Mechanism of ZnO Formation from Diethylzinc and Triplet Oxygen during Metal‐Organic Chemical Vapor Deposition

Gan

Wang

et al. 2018

ChemistrySelect

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Metal-organic chemical vapor deposition of zinc oxide (ZnO) using diethylzinc (DEZn) and triplet oxygen ( 3 O 2 ) is investigated at density functional theory level. The structures of reactants, transition states, intermediates, products, and the possible spin conversion points where singlet and triplet potential energy surfaces (PES) crossing have been determined at B3LYP/6-311G (d) level of theory. The ZnÀC bonds are generally considered as the weakest bonds in DEZn, however, the first dissociated bond of DEZn during the oxidation by triplet oxygen is calculated to be the CÀH bonds of methyl groups. The reaction is proposed to occur on the triplet PES through a spin conversion points, and to generate zinc hydroxides on the singlet PES. Consequently, the zinc hydroxide tends to organize in oligomers and then dehydrate to generate ZnO clusters. This study could provide theoretical insights for the gas-phase oxidation mechanism of DEZn by 3 O 2 . We provide the evidence theoretically that the initial reaction inferred from the present computational results is inconsistent with that proposed by the experiment, which includes a coordination of oxygen to the metal atom and shift of an ethyl group from metal to oxygen.

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Growth mechanism of atomic layer deposition of zinc oxide: A density functional theory approach

Cited by 45 publications

References 35 publications

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

In Situ Ellipsometry Study of the Early Stage of ZnO Atomic Layer Deposition on In_0.53Ga_0.47As

DFT Study on the Gas‐Phase Potential Energy Surface Crossing Mechanism of ZnO Formation from Diethylzinc and Triplet Oxygen during Metal‐Organic Chemical Vapor Deposition

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Growth mechanism of atomic layer deposition of zinc oxide: A density functional theory approach

Cited by 45 publications

References 35 publications

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

In Situ Ellipsometry Study of the Early Stage of ZnO Atomic Layer Deposition on In0.53Ga0.47As

DFT Study on the Gas‐Phase Potential Energy Surface Crossing Mechanism of ZnO Formation from Diethylzinc and Triplet Oxygen during Metal‐Organic Chemical Vapor Deposition

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In Situ Ellipsometry Study of the Early Stage of ZnO Atomic Layer Deposition on In_0.53Ga_0.47As