People at Tyndall

Contact profile

Name :

Dr. Simon Elliott

Centre : Theory, Modelling & Design
Group : Materials Modelling for Devices
Phone : 021-234 6392
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Mobile phone :
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My BIO

Education:
Research interests:

Processing and growth of thin films and the discovery of new materials, including work on:

  • Simulating atomic layer deposition (ALD)
  • Chemistry of precursor molecules
  • Steric and electronic effects in organometallic compounds
  • Inorganic reaction mechanisms
  • Reconstruction and ordering on oxide surfaces
  • High-k dielectrics
  • Metal-insulator transition in magnetite
  • Thermal stability of ceramics
  • Structure of oxide/semiconductor interfaces
Miscellaneous:

Publication databases:

ORCID

ResearcherID

Graduated students:

  • H. Pinto (PhD, 2007)
  • S. Monaghan (PhD, 2007)
  • A. Zydor (PhD, 2013)
  • S. Klejna (PhD, 2013)

Teaching:

  • Band structure of solids (CM4105) at UCC Chemistry Department (2005-2011)
  • "A Practical Course in Atomistic Computational Modelling": tutorial on Background to k-space (PDF, 3.3 MB) (2007).
  • Molecular modelling (CM3109) practicals held at Tyndall for UCC Chemistry Department (2006)
  • My publications

    Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine

    Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory

    Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory

    Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption

    ALD Simulations

    First-principles study of oxygen and aluminum defects in beta-Si3N4: Compensation and charge trapping

    Mechanism of Atomic Layer Deposition of Silicon Oxide and Silicon Nitride Dielectric Films

    Cycle-by-cycle growth simulations and the cooperation between adsorbate molecules in ALD

    Decomposition of metal alkylamides, alkyls and halides at reducible oxide surfaces: mechanism of ‘clean-up’ during atomic layer deposition of dielectrics onto III-V substrates

    Copper(I) carbene hydride complexes acting both as a reducing agent and precursor for Cu ALD - A study through Density Functional Theory

    Density Functional Theory Predictions of the Composition of Atomic Layer Deposition-Grown Ternary Oxides

    Atomic scale simulation of atomic layer deposition

    New insights into the mechanism of ALD of transition metal oxides

    Innovation in Ireland - the researcher perspective

    Atomic scale simulation of atomic layer deposition

    Atomic scale simulation of atomic layer deposition

    Growth simulations for atomic layer deposition: adsorption, elimination and densification reactions

    Mechanism of ALD Reaction for Cu

    Mechanism of Atomic Layer Deposition (ALD) for Cu using diethlyzinc as the reducing agent - A study through Density Functional theory.

    Simulating the ‘clean-up’ of III-V native oxides by ALD precursors

    Innovation in Ireland - the researcher perspective

    Modelling the Nucleation of Copper Thin Film on Substrates

    TEMAZ/O3 ALD process with doubled growth rate and optimized interface properties in MIM capacitors

    Multiple proton diffusion and film densification in atomic layer deposition modelled by density functional theory

    Deposition of Copper By Plasma-Enhanced Atomic Layer Deposition Using a Novel N-Heterocyclic Carbene Precursor

    Mechanism of C-H bond activation by Rotational Electron Pair Exchange within metallocene complex

    Modeling of precursors for atomic layer deposition of magnesium and calcium oxide

    Growth simulations for atomic layer deposition: adsorption, elimination and densification reactions

    Electronic platforms for controlled drug release

    Atomically thin coatings through attraction and frustration

    Ab-initio Simulation of Atomic Layer Deposition of Copper Thin Film

    Surface chemistry during incubation period of ALD of aluminium and hafnium oxides on oxidised III-V substrate from simulation

    Dehydrogenation reactions of ethyl (C2H5) and cyclopentadienly (C5H5) ligands on Ru(0001) surface in the presence of adsorbed oxygen

    Simulating the 'clean-up' of III-V native oxides by ALD precursors

    Densification: a missing link in the mechanism of film growth by ALD

    Atomic-scale simulation of the transmetallation mechanism for copper ALD

    Atomic scale simulation of ALD chemistry

    Mechanism for Cu ALD

    Mechanism for the Atomic Layer Deposition of Copper Using Diethylzinc as the Reducing Agent: A Density Functional Theory Study Using Gas-Phase Molecules as a Model

    Effect of the environment on the hydroxyl density of α-quartz (1 1 1)

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

    First Principles Study of Copper Metal ALD from Cu(dmap)2 and Et2Zn

    Kinetic Monte-Carlo modeling of atomic layer deposition

    Multi-scale simulation of Atomic Layer Deposition

    Multi scale modeling of atomic layer deposition

    First principles modelling of the deposition process for high-k dielectric films

    Ab initio study of γ-Al2O3 surfaces

    Simulating the atomic layer deposition of alumina from first principles

    Mechanism, products and growth rate of atomic layer deposition of noble metals

    First principles modelling of the 'clean-up' effect during atomic layer deposition onto III-V substrates

    Mechanisms for substrate-enhanced growth during the early stages of atomic layer deposition of alumina onto silicon nitride surfaces

    Reaction Mechanisms in ALD of Ternary Oxides

    A Theoretical Study of Organometallic Molecules on Metal Surfaces

    First principles modelling of the 'clean-up' effect during atomic layer deposition onto III-V substrates

    Understanding ‘clean-up’ of III-V native oxides during atomic layer deposition using bulk first principles models

    Understanding ‘clean-up’ of III-V native oxides during atomic layer deposition using bulk first principles models

    Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models

    TiCp*(OMe)3 versus Ti(OMe)4 in atomic layer deposition of TiO2 with water--ab initio modelling of atomic layer deposition surface reactions

    Simulating the mechanism of clean-up of III-V native oxides by TMA

    Non-stoichiometric oxide and metal interfaces and reactions

    Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles

    Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium

    Stress in silicon interlayers at the SiOx/Ge interface

    Competing Mechanisms in atomic layer deposition of Er2O3 versus La2O3 from cyclopentadienyl precursors

    Tuning the Transparency of Cu2O with Substitutional Cation Doping

    Ozone-Based atomic layer deposition of alumina from TMA: growth, morphology and reaction mechanism

    Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale

    Deposition of zirconium dioxide and hafnium dioxide thin films by liquid injection MOCVD and ALD using ansa-metallocene zirconium and hafnium precursors

    Thermal stability of precursors for atomic layer deposition of TiO2, ZrO2 and HfO2: an ab initio study of alpha-hydrogen abstraction in bis-cyclopentadienyl dimethyl complexes

    First-Principles Study of Low Miller Index Ni3S2 Surfaces in Hydrotreating Conditions

    First principles study of low Miller index RuS2 surfaces in hydrotreating conditions

    Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns

    Chiral Shells and Achiral Cores in CdS Quantum Dots

    The p-type conduction mechanism in Cu2O: a first principles study

    Native defects in hexagonal beta-Si3N4 studied using density functional theory calculations

    Atomic Structure of Interfaces between High-k Hafnium Silicates and Silicon

    Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study

    Orientation of individual C60 molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations

    Atomic scale model interfaces between high-k hafnium silicates and silicon

    Tuning the electronic structure of the transparent conducting oxide Cu2O

    Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies

    Atomic scale modelling of atomic layer deposition

    An ab initio Evaluation of Cyclopentadienyl Precursors for the Atomic Layer Deposition of Hafnia and Zirconia

    Improving ALD growth rate via ligand basicity: quantum chemical calculations on lanthanum precursors

    Models for ALD and MOCVD growth of rare earth oxides

    An ab initio Evaluation of Cyclopentadienyl Precursors for the Atomic Layer Deposition of Hafnia and Zirconia

    Improving ALD growth rate via ligand basicity: quantum chemical calculations on lanthanum precursors

    Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles

    Predictive process design: A theoretical model of atomic layer deposition

    An ab initio evaluation of cyclopentadienyl precursors for the atomic layer deposition of hafnia and zirconia

    Modelling the deposition of high-k dielectric films by first principles

    Scandium precursor reactivity with water and ozone by quantum chemical calculations

    Strong electron correlation on the Fe3O4 (0 0 1) surfaces

    Investigation on optical properties and conduction mechanism of p-type SrCu_{2}O_{2}

    Defects and the Origin of p-Type Conductivity in Cu_{2}O: a First Principles Investigation

    Dopant Ionic Radius and Electronic Structure Effects on the Transparency of Doped Cu_{2}O Transparent Conducting Oxide

    Ab initio precursor design for rare earth oxide ALD


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