Atomic-scale simulation of ALD chemistry

Elliott, Simon D.

doi:10.1088/0268-1242/27/7/074008

Cited by 103 publications

(110 citation statements)

References 113 publications

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“…Of these, atomic-scale models have produced insightful results by employing ab initio methods, such as density functional theory (DFT), to investigate reaction mechanisms, energetically favored reaction pathways, proton transfer mechanisms, structures of surface reaction intermediate species and reaction energetics corresponding to reactions along each stage of ALD growth (see [13] for a comprehensive review of atomic-scale ALD models). Results of such studies have been combined with kinetic Monte Carlo (kMC) simulations to quantify nucleation [14] and growth [15,16] kinetics.…”

Section: Review Of Ald Modelsmentioning

confidence: 99%

“…The reactions taking place during the water exposure follow structurally similar reaction pathways and are described in more detail in [11]. Further details also are given in the excellent review by [13] of atomic-scale ALD reaction mechanisms and the quantum-chemical computations used to uncover the reaction mechanisms.…”

Section: Surface Reaction Mechanisms and Kineticsmentioning

confidence: 99%

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Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

Travis

Adomaitis

2013

Processes

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A laboratory-scale atomic layer deposition (ALD) reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm based on collocation discretization in time, resulting in an unambiguous definition of film growth-per-cycle (gpc). A key finding of this study is that unintended chemical vapor deposition conditions can mask regions of operation that would otherwise correspond to ideal saturating ALD operation. The use of the simulator for assisting in process design decisions is presented.

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Section: Review Of Ald Modelsmentioning

confidence: 99%

Section: Surface Reaction Mechanisms and Kineticsmentioning

confidence: 99%

Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

Travis

Adomaitis

2013

Processes

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“…6,7 However, all of them concern conventional ALD at low pressure. In this section, a kinetic framework is developed for the spatial ALD reaction at atmospheric pressure, which will be used as tool to analyze the experimental data.…”

Section: Kinetic Modelmentioning

confidence: 99%

On the kinetics of spatial atomic layer deposition

Poodt¹,

Lieshout²,

Illiberi³

et al. 2012

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Spatial atomic layer deposition (ALD) is a promising technology for high deposition rate and high-throughput ALD that can be used for roll-to-roll and large-area applications. In an ideal spatial ALD reactor, the design of the injector should be tuned to the deposition kinetics of the ALD reaction, requiring an in-depth knowledge of the dependencies of the growth per cycle (GPC) on the main kinetic parameters. The authors have investigated the deposition kinetics of spatial ALD of alumina from trimethylaluminum and H2O at atmospheric pressure. A kinetic model was developed, which describes the growth per cycle as a function of the main kinetic parameters. The observation of a √t time dependency in the GPC indicates that precursor diffusion to substrate is rate limiting. Next to a fundamental insight into the kinetics of atmospheric pressure spatial ALD, this model can be used for design optimization of new spatial ALD reactors. Furthermore, the model shows that the maximum alumina deposition rates obtainable with spatial ALD are in the order of several nm/s.

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“…26 For instance, developing a model for island formation will require knowledge of the kinetics of the underlying deposition reactions.…”

Section: Introductionmentioning

confidence: 99%

Kinetics and Coverage Dependent Reaction Mechanisms of the Copper Atomic Layer Deposition from Copper Dimethylamino-2-propoxide and Diethylzinc

Maimaiti

Elliott

2016

Chem. Mater.

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Original citationMaimaiti, Yasheng; Elliott, Simon D. (2016) Just Accepted "Just Accepted" manuscripts have been peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. The American Chemical Society provides "Just Accepted" as a free service to the research community to expedite the dissemination of scientific material as soon as possible after acceptance. "Just Accepted" manuscripts appear in full in PDF format accompanied by an HTML abstract. "Just Accepted" manuscripts have been fully peer reviewed, but should not be considered the official version of record. They are accessible to all readers and citable by the Digital Object Identifier (DOI®). "Just Accepted" is an optional service offered to authors. Therefore, the "Just Accepted" Web site may not include all articles that will be published in the journal. After a manuscript is technically edited and formatted, it will be removed from the "Just Accepted" Web site and published as an ASAP article. Note that technical editing may introduce minor changes to the manuscript text and/or graphics which could affect content, and all legal disclaimers and ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or consequences arising from the use of information contained in these "Just Accepted" manuscripts. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 mechanism. During both reaction mechanisms, ligand diffusion and reordering are generally endothermic processes, which may result in residual ligands blocking the surface sites at the end of the Et 2 Zn pulse, and in residual Zn being reduced and incorporated as an impurity. We also find that the nearby ligands play a cooperative role in lowering the activation energy for formation and desorption of by-products, which explains the advantage of using organometallic precursors and reducing agents in Cu ALD. The ALD growth rate estimated for the mechanism is consistent with the experimental value of 0.2 Å/cycle. The proposed reaction mechanisms provide insight into ALD processes for copper and other transition metals.

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Atomic-scale simulation of ALD chemistry

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Cited by 103 publications

References 113 publications

Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

On the kinetics of spatial atomic layer deposition

Kinetics and Coverage Dependent Reaction Mechanisms of the Copper Atomic Layer Deposition from Copper Dimethylamino-2-propoxide and Diethylzinc

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