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Leader in Integrated ICT Hardware & Systems

Simon Elliott - Head of Group - Materials Modelling for Devices

Simon Elliott

Contact

+353 (0)21 2346392
simon.elliott (at) tyndall (dot) ie

  • MNS (Materials and Devices)
  • A6.1.36A-01

Books

YearPublication
2007 Models for ALD and MOCVD growth of rare earth oxides
Elliott, SD (2007) Models for ALD and MOCVD growth of rare earth oxides. : Springer. [Details]
2004 Simulating the structure and reactivity of oxide surfaces from first principles
Bates, Simon P and Elliott, Simon D (2004) Simulating the structure and reactivity of oxide surfaces from first principles. : Elsevier. [Details]
2007 Models for ALD and MOCVD Growth of Rare Earth Oxides
Elliott, Simon D (2007) Models for ALD and MOCVD Growth of Rare Earth Oxides. : Springer. [Details]
2013 ALD Simulations
Elliott, S. D (2013) ALD Simulations. : Springer. [Details]

Peer Reviewed Journals

YearPublication
1995 NEW RIGID BACKBONE CONJUGATED ORGANIC POLYMERS WITH LARGE FLUORESCENCE QUANTUM YIELDS
Davey, A. P. and Elliott, S. and Oconnor, O. and Blau, W (1995) NEW RIGID BACKBONE CONJUGATED ORGANIC POLYMERS WITH LARGE FLUORESCENCE QUANTUM YIELDS. : Journal of the Chemical Society-Chemical Communications. [Details]
2001 Energetically accessible reconstructions along interstitial rows on the rutile (110) surface
Elliott, S. D. and Bates, S. P (2001) Energetically accessible reconstructions along interstitial rows on the rutile (110) surface. : Physical Chemistry Chemical Physics. [Details]
2001 A first principles survey of stoichiometric (1 x 2) reconstructions on the rutile surface
Elliott, S. D. and Bates, S. P (2001) A first principles survey of stoichiometric (1 x 2) reconstructions on the rutile surface. : Surface Science. [Details]
2002 First mixed valence cerium-organic trinuclear cluster Ce-3(OBut)(10)NO3 as a possible molecular switch: synthesis, structure and density functional calculations
Gun'ko, Y. K. and Elliott, S. D. and Hitchcock, P. B. and Lappert, M. F (2002) First mixed valence cerium-organic trinuclear cluster Ce-3(OBut)(10)NO3 as a possible molecular switch: synthesis, structure and density functional calculations. : Journal of the Chemical Society-Dalton Transactions. [Details]
2002 Assigning the (1x2) surface reconstruction on reduced rutile by first-principles energetics
Elliott, S. D. and Bates, S. P (2002) Assigning the (1x2) surface reconstruction on reduced rutile by first-principles energetics. : Physical Review B. [Details]
2003 Assignment of the (1 x 2) surface of rutile TiO2(110) from first principles
Elliott, S. D. and Bates, S. P (2003) Assignment of the (1 x 2) surface of rutile TiO2(110) from first principles. : Physical Review B. [Details]
2004 Simulating the atomic layer deposition of alumina from first principles
Elliott, S. D. and Greer, J. C (2004) Simulating the atomic layer deposition of alumina from first principles. : Journal of Materials Chemistry. [Details]
2004 Modelling the deposition of high-k dielectric films by first principles
Elliott, S. D. and Pinto, H. P (2004) Modelling the deposition of high-k dielectric films by first principles. : Journal of Electroceramics. [Details]
2004 Ab initio study of gamma-Al2O3 surfaces
Pinto, H. P. and Nieminen, R. M. and Elliott, S. D (2004) Ab initio study of gamma-Al2O3 surfaces. : Physical Review B. [Details]
2006 The p-type conduction mechanism in Cu(2)O: a first principles study
Nolan, Michael and Elliott, Simon D (2006) The p-type conduction mechanism in Cu(2)O: a first principles study. : Physical Chemistry Chemical Physics. [Details]
2006 Ozone-based atomic layer deposition of alumina from TMA: Growth, morphology, and reaction mechanism
Elliott, S. D. and Scarel, G. and Wiemer, C. and Fanciulli, M. and Pavia, G (2006) Ozone-based atomic layer deposition of alumina from TMA: Growth, morphology, and reaction mechanism. : Chemistry of Materials. [Details]
2006 Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns
Pinto, H. P. and Elliott, S. D (2006) Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns. : Journal of Physics-Condensed Matter. [Details]
2007 Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium
Elam, J. W. and Pellin, M. J. and Elliott, S. D. and Zydor, A. and Faia, M. C. and Hupp, J. T (2007) Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium. : Applied Physics Letters. [Details]
2007 Atomic scale model interfaces between high-k hafnium silicates and silicon
Monaghan, S. and Greer, J. C. and Elliott, S. D (2007) Atomic scale model interfaces between high-k hafnium silicates and silicon. : Physical Review B. [Details]
2007 Stress in silicon interlayers at the SiO(x)/Ge interface
O'Callaghan, S. and Monaghan, S. and Elliott, S. D. and Greer, J. C (2007) Stress in silicon interlayers at the SiO(x)/Ge interface. : Applied Physics Letters. [Details]
2008 Chiral shells and achiral cores in CdS quantum dots
Elliott, Simon D. and Moloney, Micheal P. and Gun'ko, Yurii K (2008) Chiral shells and achiral cores in CdS quantum dots. : Nano Letters. [Details]
2008 Tuning the electronic structure of the transparent conducting oxide Cu(2)O
Nolan, Michael and Elliott, Simon D (2008) Tuning the electronic structure of the transparent conducting oxide Cu(2)O. : Thin Solid Films. [Details]
2008 Tuning the transparency of Cu2O with substitutional cation doping
Nolan, Michael and Elliott, Simon D (2008) Tuning the transparency of Cu2O with substitutional cation doping. : Chemistry of Materials. [Details]
2008 Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study
Nolan, Michael and Elliott, Simon D. and Mulley, James S. and Bennett, Roger A. and Basham, Mark and Mulheran, Paul (2008) Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study. : Physical Review B. [Details]
2008 Orientation of individual C-60 molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations
Larsson, J. Andreas and Elliott, Simon D. and Greer, James C. and Repp, Jascha and Meyer, Gerhard and Allenspach, Rolf (2008) Orientation of individual C-60 molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations. : Physical Review B. [Details]
2008 Deposition of ZrO(2) and HfO(2) thin films by liquid injection MOCVD and ALD using ansa-metallocene zirconium and hafnium precursors
Black, Kate and Aspinall, Helen C. and Jones, Anthony C. and Przybylak, Katarzyna and Bacsa, John and Chalker, Paul R. and Taylor, Stephen and Zhao, Ce Zhou and Elliott, Simon D. and Zydor, Aleksandra and Heys, Peter N (2008) Deposition of ZrO(2) and HfO(2) thin films by liquid injection MOCVD and ALD using ansa-metallocene zirconium and hafnium precursors. : Journal of Materials Chemistry. [Details]
2009 Non-stoichiometric oxide and metal interfaces and reactions
Bennett, R. A. and Mulley, J. S. and Basham, M. and Nolan, M. and Elliott, S. D. and Mulheran, P. A (2009) Non-stoichiometric oxide and metal interfaces and reactions. : Applied Physics a-Materials Science & Processing. [Details]
2010 Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals
Elliott, Simon D (2010) Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals. : Langmuir. [Details]
2010 Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors
Nolan, Michael and Elliott, Simon D (2010) Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors. : Chemistry of Materials. [Details]
2010 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
Zydor, Aleksandra and Elliott, Simon D (2010) 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. : Journal of Physical Chemistry A. [Details]
2011 Native defects in hexagonal beta-Si3N4 studied using density functional theory calculations
Grillo, Maria-Elena and Elliott, Simon D (2011) Native defects in hexagonal beta-Si3N4 studied using density functional theory calculations. : Physical Review B. [Details]
2011 Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles
Elliott, S. D. and Greer, J. C (2011) Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles. : Applied Physics Letters. [Details]
2014 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
Klejna, Sylwia and Elliott, Simon D (2014) 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. : Chemistry of Materials. [Details]
2014 Studying chemical vapor deposition processes with theoretical chemistry
Pedersen, Henrik and Elliott, Simon D (2014) Studying chemical vapor deposition processes with theoretical chemistry. : Theoretical Chemistry Accounts. [Details]
2014 Effect of Reaction Mechanism on Precursor Exposure Time in Atomic Layer Deposition of Silicon Oxide and Silicon Nitride
Murray, Ciaran A and Elliott, Simon D and Hausmann, Dennis and Henri, Jon and LaVoie, Adrien (2014) Effect of Reaction Mechanism on Precursor Exposure Time in Atomic Layer Deposition of Silicon Oxide and Silicon Nitride. : Acs Applied Materials & Interfaces. [Details]
2014 Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine
Dey, Gangotri and Elliott, Simon D (2014) Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine. : RSC Advances. [Details]
2014 First-Principles Investigation of C--H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru (0001)
Ande, Chaitanya Krishna and Elliott, Simon D and Kessels, Wilhelmus MM (2014) First-Principles Investigation of C--H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru (0001). : Journal of Physical Chemistry C. [Details]
2014 Reductive Elimination of Hypersilyl Halides from Zinc (II) Complexes. Implications for Electropositive Metal Thin Film Growth
Sirimanne, Chatu T and Kerrigan, Marissa M and Martin, Philip D and Kanjolia, Ravindra K and Elliott, Simon D and Winter, Charles H (2014) Reductive Elimination of Hypersilyl Halides from Zinc (II) Complexes. Implications for Electropositive Metal Thin Film Growth. : Inorganic Chemistry. [Details]
2000 Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment
S. D. Elliott, R. Ahlrichs, O. Hampe and M. M. Kappes (2000) Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment. : Physical Chemistry Chemical Physics. [Details]
2014 Reduction mechanisms of the CuO (111) surface through surface oxygen vacancy formation and hydrogen adsorption
Maimaiti, Yasheng and Nolan, Michael and Elliott, Simon D (2014) Reduction mechanisms of the CuO (111) surface through surface oxygen vacancy formation and hydrogen adsorption. : Physical Chemistry Chemical Physics. [Details]
2013 Multiple proton diffusion and film densification in atomic layer deposition modeled by density functional theory
Shirazi, Mahdi and Elliott, Simon D (2013) Multiple proton diffusion and film densification in atomic layer deposition modeled by density functional theory. : Chemistry of Materials. [Details]
2013 Deposition of copper by plasma-enhanced atomic layer deposition using a novel N-heterocyclic carbene precursor
Coyle, Jason P and Dey, Gangotri and Sirianni, Eric R and Kemell, Marianna L and Yap, Glenn PA and Ritala, Mikko and Leskela¨, Markku and Elliott, Simon D and Barry, Sean T (2013) Deposition of copper by plasma-enhanced atomic layer deposition using a novel N-heterocyclic carbene precursor. : Chemistry of Materials. [Details]
2010 Correction to Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals
Elliott, Simon D (2010) Correction to Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals. : Langmuir. [Details]
2000 Electronic shell structure in monoxides and dioxides of sodium
Elliott, Simon D and Ahlrichs, Reinhart (2000) Electronic shell structure in monoxides and dioxides of sodium. : Physical Chemistry Chemical Physics. [Details]
1998 Quantum chemistry: Large molecules—small computers
Ahlrichs, Reinhart and Elliott, Simon D and Huniar, Uwe (1998) Quantum chemistry: Large molecules—small computers. : Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics. [Details]
1999 Clusters of aluminium, a density functional study
Ahlrichs, Reinhart and Elliott, Simon D (1999) Clusters of aluminium, a density functional study. : Physical Chemistry Chemical Physics. [Details]
2014 Atomistic Kinetic Monte-Carlo Study of Atomic Layer Deposition Derived from Density Functional Theory
M. Shirazi and S. D. Elliott (2014) Atomistic Kinetic Monte-Carlo Study of Atomic Layer Deposition Derived from Density Functional Theory. : Journal of computational chemistry. [Details]
2013 First-principles study of oxygen and aluminum defects in beta-Si3N4: Compensation and charge trapping
M. E. Grillo, S. D. Elliott, J. Rodriguez, R. Anez, D. Santiago Coll, A. Suhane, L. Breuil, A. Arreghini, R. Degraeve, A. Shariq, V. Beyer, M. Czernohorsky (2013) First-principles study of oxygen and aluminum defects in beta-Si3N4: Compensation and charge trapping. : Computational Materials Science. [Details]
2013 Modeling of Precursors for Atomic Layer Deposition of Magnesium and Calcium Oxide
Kazadojev, Ivan and Otway, David J. and Elliott, Simon D (2013) Modeling of Precursors for Atomic Layer Deposition of Magnesium and Calcium Oxide. : Chemical Vapour Deposition. [Details]
2005 Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale
Monaghan, S,Greer, JC,Elliott, SD (2005) Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale. : Journal of Applied Physics. [Details]
2012 Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces
Lamagna, Luca and Wiemer, Claudia and Perego, Michele and Spiga, Sabina and Rodriguez, Jesus and Coll, David Santiago and Grillo, Maria Elena and Klejna, Sylwia and Elliott, Simon D (2012) Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces. : Chemistry of Materials. [Details]
2012 First-Principles Modeling of the Clean-Up of Native Oxides during Atomic Layer Deposition onto III-V Substrates
Klejna, Sylwia and Elliott, Simon D (2012) First-Principles Modeling of the Clean-Up of Native Oxides during Atomic Layer Deposition onto III-V Substrates. : Journal of Physical Chemistry C. [Details]
2012 Atomic-scale simulation of ALD chemistry
Elliott, Simon D (2012) Atomic-scale simulation of ALD chemistry. : Semiconductor Science and Technology. [Details]
2012 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
Dey, Gangotri and Elliott, Simon D (2012) 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. : Journal of Physical Chemistry A. [Details]
2012 First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor
Zydor, Aleksandra and Kessler, Vadim G. and Elliott, Simon D (2012) First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor. : Physical Chemistry Chemical Physics. [Details]
2013 TEMAZ/O-3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors
Weinreich, Wenke and Tauchnitz, Tina and Polakowski, Patrick and Drescher, Maximilian and Riedel, Stefan and Sundqvist, Jonas and Seidel, Konrad and Shirazi, Mahdi and Elliott, Simon D. and Ohsiek, Susanne and Erben, Elke and Trui, Bernhard (2013) TEMAZ/O-3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors. : Journal of Vacuum Science & Technology A. [Details]
2005 Predictive process design: a theoretical model of atomic layer deposition
Elliott, SD (2005) Predictive process design: a theoretical model of atomic layer deposition. : Computational Materials Science. [Details]
2007 Improving ALD growth rate via ligand basicity: Quantum chemical calculations on lanthanum precursors
Elliott, SD (2007) Improving ALD growth rate via ligand basicity: Quantum chemical calculations on lanthanum precursors. : Surface & Coatings Technology. [Details]
2007 Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies
Modreanu, M,Nolan, M,Elliott, SD,Durand, O,Servet, B,Garry, G,Gehan, H,Huyberechts, G,Papadopoulou, EL,Androulidaki, M,Aperathitis, E (2007) Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies. : Thin Solid Films. [Details]
1998 An ab initio Study of the Monoxides and Dioxides of Sodium
S. D. Elliott and R. Ahlrichs (1998) An ab initio Study of the Monoxides and Dioxides of Sodium. : Journal of Chemical Physics. [Details]
2011 TiCp*(OMe)(3) versus Ti(OMe)(4) in Atomic Layer Deposition of TiO2 with Water-Ab Initio Modelling of Atomic Layer Deposition Surface Reactions
Zydor, A,Elliott, SD (2011) TiCp*(OMe)(3) versus Ti(OMe)(4) in Atomic Layer Deposition of TiO2 with Water-Ab Initio Modelling of Atomic Layer Deposition Surface Reactions. : Journal of Nanoscience and Nanotechnology. [Details]
2011 Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models
Klejna, S,Elliott, SD (2011) Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models. : Journal of Nanoscience and Nanotechnology. [Details]

Other Journals

YearPublication

Conference Publications

YearPublication

Professional Associations

  • Project Management Professional, Project Management Institute (/)
  • Member, Royal Society of Chemistry (/)

Patents

  • US 20120049134

Recent Postgraduates

  • Klejna Sylwia (University College Cork PHD) [no title supplied] (2013)
  • Zydor Aleksandra (University College Cork PHD) [no title supplied] (2013)
  • Kazadojev Ivan (University College Cork PHD) [no title supplied] (2014)
  • Shirazi Mahdi (University College Cork PHD) [no title supplied] (2014)
  • Monaghan Scott (University College Cork PHD) [no title supplied] (2007)
  • Pinto Henry (University College Cork PHD) [no title supplied] (2007)
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