People at Tyndall

Contact profile

Name	:	Dr. Simon Elliott
Centre	:	Theory, Modelling & Design
Group	:	Thin Film Simulation
Phone	:	021-490 4392
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My BIO
Education	:	B. A. Mod. (Chemistry), University of Dublin, Trinity College, 1995. Dr. rer. nat. (Theoretical Chemistry), Universtität Karlsruhe, 1999. C. Chem. (Chartered Chemist) P.M.P. (Project Management Professional)
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	:	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
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 Atomic scale simulation of atomic layer deposition Atomic scale simulation of atomic layer deposition 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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