First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor

2012 ◽  
Vol 14 (22) ◽  
pp. 7954 ◽  
Author(s):  
Aleksandra Zydor ◽  
Vadim G. Kessler ◽  
Simon D. Elliott
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Atomic Layer ◽  
Lewis Acidity ◽  
Layer Deposition

scholarly journals First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

RSC Advances ◽  
2020 ◽  
Vol 10 (28) ◽  
pp. 16584-16592
Author(s):  
Kyungtae Lee ◽  
Youngseon Shim
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Surface Reactions ◽  
Atomic Layer ◽  
Reaction Pathways ◽  
Energy Diagram ◽  
First Principles Study ◽  
Layer Deposition

Energy diagram of reaction pathways for decomposition of different aminosilane precursors on a WO3 (001) surface.

scholarly journals Dissociation reaction of B2H6 on TiN surfaces during atomic layer deposition: first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (88) ◽  
pp. 55750-55755 ◽  
Author(s):  
Hwanyeol Park ◽  
Sungwoo Lee ◽  
Ho Jun Kim ◽  
Euijoon Yoon ◽  
Gun-Do Lee
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Atomic Layer ◽  
Fabrication Process ◽  
Device Performance ◽  
Memory Devices ◽  
Dissociation Reaction ◽  
First Principles Study ◽  
Layer Deposition

In the fabrication process of memory devices, a void-free tungsten (W) gate process with good conformability is very important for improving the conductivity of the W gate, leading to enhancement of device performance.

Atomic Layer Deposition of Aluminum Oxide on TiO2 and Its Impact on N3 Dye Adsorption from First Principles

2011 ◽  
Vol 115 (18) ◽  
pp. 9250-9259 ◽  
Author(s):  
Ville Mäkinen ◽  
Karoliina Honkala ◽  
Hannu Häkkinen
Keyword(s):  
Atomic Layer Deposition ◽  
Aluminum Oxide ◽  
First Principles ◽  
Dye Adsorption ◽  
Atomic Layer ◽  
Layer Deposition

First-Principles Predictions andin SituExperimental Validation of Alumina Atomic Layer Deposition on Metal Surfaces

2014 ◽  
Vol 26 (23) ◽  
pp. 6752-6761 ◽  
Author(s):  
Junling Lu ◽  
Bin Liu ◽  
Nathan P. Guisinger ◽  
Peter C. Stair ◽  
Jeffrey P. Greeley ◽  
...  
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Metal Surfaces ◽  
Atomic Layer ◽  
Layer Deposition

scholarly journals First Principles Mechanistic Study of Self-Limiting Oxidative Adsorption of Remote Oxygen Plasma During the Atomic Layer Deposition of Alumina

2018 ◽  
Author(s):  
Glen N. Fomengia ◽  
Michael Nolan ◽  
Simon D. Elliott
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Density Functional ◽  
Atomic Layer ◽  
Molecular Water ◽  
Mechanistic Study ◽  
Hydroxyl Groups ◽  
Layer Deposition ◽  
Surface Intermediates ◽  
By Products

Plasma-enhanced atomic layer deposition (ALD) of metal oxides is a rapidly gaining interest especially in the electronics industry because of its numerous advantages over the thermal process. However, the underlying reaction mechanism is not sufficiently understood, particularly regarding saturation of the reaction and densification of the film. In this work, we employ first principles density functional theory (DFT) to determine the predominant reaction pathways, surface intermediates and by-products formed when constituents of O<sub>2</sub>-plasma or O<sub>3</sub> adsorb onto a methylated surface typical of TMA-based alumina ALD. The main outcomes are that a wide variety of barrierless and highly exothermic reactions can take place. This leads to the spontaneous production of various by-products with low desorption energies and also of surface intermediates from the incomplete combustion of –CH<sub>3</sub> ligands. Surface hydroxyl groups are the most frequently observed intermediate and are formed as a consequence of the conservation of atoms and charge when methyl ligands are initially oxidized (rather than from subsequent re-adsorption of molecular water). Anionic intermediates such as formates are also commonly observed at the surface in the simulations. Formaldehyde, CH<sub>2</sub>O, is the most frequently observed gaseous by-product. Desorption of this by-product leads to saturation of the redox reaction at the level of two singlet oxygen atoms per CH<sub>3</sub> group, where the oxidation state of C is zero, rather than further reaction with oxygen to higher oxidation states. We conclude that the self-limiting chemistry that defines ALD comes about in this case through the desorption by-products with partially-oxidised carbon. The simulations also show that densification occurs when ligands are removed or oxidised to intermediates, indicating that there may be an inverse relationship between Al/O coordination numbers in the final film and the concentration of chemically-bound ligands or intermediate fragments covering the surface during each ALD pulse. Therefore reactions that generate a bare surface Al will produce denser films in metal oxide ALD.

Atomic layer deposition and first principles modeling of glassy Li3BO3–Li2CO3 electrolytes for solid-state Li metal batteries

2018 ◽  
Vol 6 (40) ◽  
pp. 19425-19437 ◽  
Author(s):  
Eric Kazyak ◽  
Kuan-Hung Chen ◽  
Andrew L. Davis ◽  
Seungho Yu ◽  
Adrian J. Sanchez ◽  
...  
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Atomic Layer Deposition ◽  
First Principles ◽  
Atomic Layer ◽  
High Ionic Conductivity ◽  
Layer Deposition ◽  
Excellent Stability

Glassy Li3BO3–Li2CO3 ALD films are deposited and shown to have excellent stability against Li metal and high ionic conductivity.

Simulating the atomic layer deposition of alumina from first principles

2004 ◽  
Vol 14 (21) ◽  
pp. 3246 ◽  
Author(s):  
Simon D. Elliott ◽  
James C. Greer
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Atomic Layer ◽  
Layer Deposition

scholarly journals First principles mechanistic study of self-limiting oxidative adsorption of remote oxygen plasma during the atomic layer deposition of alumina

2018 ◽  
Vol 20 (35) ◽  
pp. 22783-22795 ◽  
Author(s):  
Glen N. Fomengia ◽  
Michael Nolan ◽  
Simon D. Elliott
Keyword(s):  
Atomic Layer Deposition ◽  
First Principles ◽  
Oxygen Plasma ◽  
Atomic Layer ◽  
Mechanistic Study ◽  
Alumina Surface ◽  
Layer Deposition ◽  
Surface Hydroxyls ◽  
Plasma Pulse

Saturation takes place during the oxygen plasma pulse when 1O atoms oxidize the methyl-covered alumina surface to produce surface hydroxyls and CH2O as by-product.

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