Trinity College Dublin

David Scanlon

David joined the Watson Group in October 2006 after completing his degree in Computational Chemistry in Trinity. He had earlier completed his Final year project with the group on the surface sensitivity of Li-doping of MgO. David is currently investigating oxides with catalytic applications, as well as studying the fundamental properties of transparent conducting oxides (TCOs). David won the 2008/2009 BOC gases postgraduate bursary award for his research on oxides with environmental applications. In 2010, he was awarded the RSC Solid State Chemistry Group Graduate Student Bursary to attend the Spring MRS in San Francisco. In addition he received a Trinity Trust Travel award to attend the same conference. David’s image of the charge density of layered oxychalcogenide [Cu₂S₂][Sr₃Sc₂O₅] was chosen as the cover of Chemistry of Materials for March and April of 2010.

Publications: (2007-present)

20. J. P. Allen, D. O. Scanlon, and G. W. Watson, Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory, Physical Review B, 81, 161103(R) (2010)


19. D. O. Scanlon, G. W. Watson, D. J. Payne, G. R. Atkinson, R. G. Egdell and D. S. Law, Theoretical and Experimental Study of the Electronic Structures of MoO₃ and MoO₂, Journal of Physical Chemistry C, 114, 4636 (2010)


18. D. O. Scanlon, K. G. Godinho, B. J. Morgan, and G. W. Watson, Understanding conductivity anomalies in Cu^I-based delafossite transparent conducting oxides: Theoretical insights, Journal of Chemical Physics, 132, 024707 (2010)


17. K. G. Godinho, J. J. Carey, B. J. Morgan, D. O. Scanlon and G. W. Watson, Understanding conductivity in SrCu₂O₂: stability, geometry and electronic structure of intrinsic defects from first principles, Journal of Materials Chemistry, 20, 1086 (2010)


16. D. Shin, J. S. Ford, D. J. Payne, T. Arnold, D. J. Aston, R. G. Egdell, K, G. Godinho, D. O. Scanlon, B. J. Morgan, G. W. Watson, E. Mugnier, C. Yaicle, A. Rougier, L. Colakerol, P. A. Glans, L. F. J. Piper and K. E. Smith, Comparitive study of bandwidths in copper delafossites from x-ray emission spectroscopy, Physical Review B, 80, 233105 (2009)


15. D. O. Scanlon and G. W. Watson, (Cu₂S₂)(Sr₃Sc₂O₅) – A layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A theoretical Analysis, Chemistry of Materials, 21, 5435 (2009)


14. D. O. Scanlon, A. Walsh and G. W. Watson, Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis, Chemistry of Materials, 21, 4568 (2009)


13. D. O. Scanlon, B. J. Morgan, G. W. Watson and A. Walsh, Acceptor Levels in p-Type Cu₂O: Rationalizing Theory and Experiment, Physical Review Letters, 103, 096405 (2009)


12. D. O. Scanlon, B. J. Morgan and G. W. Watson, Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA + U, Journal of Chemical Physics, 131, 124703 (2009)


11. P. R. L. Keating, D. O. Scanlon, and G. W. Watson, Intrinsic ferromagnetism in CeO₂: dispelling the myth of vacancy site localization mediated superexchange, Journal of Physics: Condensed Matter, 21, 405502 (2009)


10. D. O. Scanlon, N. M Galea, B. J. Morgan and G. W. Watson,Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO₂, Journal of Physical Chemistry C, 113, 11095-11103, (2009)


9. B. J. Morgan, D. O. Scanlon and G. W. Watson, Small polarons in Nb- and Ta-doped rutile and anatase TiO₂, Journal of Materials Chemistry, 19, 5175-5178 (2009)


8. B. J. Morgan, D. O. Scanlon and G. W. Watson, The Use of the `+U' Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO₂ and TiO₂, and Li-doping of MgO, E-journal of Surface Science and Nanotechnology, 7, 389-394 (2009)


7. T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, R. G. Egdell, L. F. J. Piper, L. Colakerol, A. De Masi, P. A. Glans, T. Learmonth, K. E. Smith, J. Guo, D. O. Scanlon, A. Walsh, B. J. Morgan and G. W. Watson, X-ray spectroscopic study of the electronic structure of CuCrO₂, Physical Review B, 79, 075102 (2009)


6. N. M. Galea, D. O. Scanlon, B. J. Morgan, and G. W. Watson, A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO₂ adsorption, Molecular Simulation 35, 577-583 (2009)


5. D. O. Scanlon, A. Walsh, B. J. Morgan and G. W. Watson, Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study, E-journal of Surface Science and Nanotechnology, 7, 395-404 (2009)
   


4. N. M. Galea, D. O. Scanlon, P. Martin and G. W. Watson, Defect Ceria Surfaces : Comparing Interatomic Potentials with Density Functional Theory, E-journal of Surface Science and Nanotechnology, 7, 413-420 (2009)


3. D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, D. J. Payne, R. G. Egdell, Effect of Cr substitution on the electric structure of CuAl_1-xCr_xO₂, Physical Review B, 79, 035101 (2009)


2. D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, An ab initio study of reduction of V₂O₅ through the formation of oxygen vacancies and Li intercalation, Journal of Physical Chemistry C, 112, 9903-9911 (2008)


1. D. O. Scanlon, A. Walsh, B. J. Morgan, M. Nolan, J. Fearon, G. W. Watson, Surface sensitivity in Li-doping of MgO: A density functional theory study with correction for on-site coulomb interactions, Journal of Physical Chemistry C, 111, 7971-7979, (2007)

Conference Presentations (Oral): (2007-present)

10. Contributed D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Tuning band gaps by cation replacement in the [Cu₂S₂][Sr₃Sc₂O₅] structure: Predicting new p-type oxide semiconductors using hybrid density functional theory”, European Materials Research Society (eMRS) Fall Meeting, Warsaw University of Technology, Poland, (2010)


9. Contributed D. O. Scanlon and G. W. Watson, “Understanding p-type conductivity in CuCrO₂ from ab initio studies” , European Materials Research Society (eMRS) Fall Meeting, Warsaw University of Technology, Poland , (2010)


8. Contributed D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Understanding of the polaronic defect chemistry of Cu₂O from HSE06 calculations: Highlighting the failure of GGA and GGA+U methods” , Royal Society of Chemistry (RSC) Solid State Chemistry Group Easter Meeting, Mansfield College, Oxford University, UK , (2010)


7. Contributed D. O. Scanlon and G. W. Watson, “Optimizing Transparency in the [Cu₂S₂][Sr₃Sc₂O₅] Structure: Predicting New p-type TCOs Using Hybrid Density Functional Theory” , Material Research Society (MRS) Spring Meeting, San Francisco, USA, (2010)


6. Contributed D. O. Scanlon and G. W. Watson, “The behaviour of hydrogen in Cu₂O” , Material Research Society (MRS) Spring Meeting, San Francisco, USA, (2010)


5. Invited D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Understanding conductivity in Cu(I) based materials” , Irish Association of High Performance Computing, Annual Meeting University College Dublin, Ireland, (2009)


4. Contributed D. O. Scanlon, P. R. L. Keating and G. W. Watson, “Intrinsic ferromagnetism in CeO₂: Dispelling the myth of vacancy-site-localization mediated superexchange” , Workshop on: Computer simulation of oxides: dopants, defects and surfaces, Trinity College Dublin, Ireland, (2009)


3. Contributed D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Electronic structure of Cu-based delafossite transparent conducting oxides” , Royal Society of Chemistry Solid State Chemistry Group, Easter Meeting, University College London, UK , (2009)


2. Contributed D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Electronic structure of CuAl_1-xCr_xO₂ (x = 0, 0.5, 1): A DFT + U study”, 2^nd International Symposium on Transparent Conductive Oxides, Hersonissos, Crete, Greece, (2008)


1. Contributed D. O. Scanlon, B. J. Morgan, A. Walsh and G. W. Watson, “Surface sensitivity of hydrogen abstraction from methane on the low index surfaces of Li-doped MgO: A DFT + U study” , 12^th International Conference on Theoretical Aspects of Catalysis, Varna, Bulgaria, (2008)