Trinity College Dublin

Publications 2013

181. Band alignment of rutile and anatase TiO₂
     Scanlon D.O. Dunnill C.W. Buckeridge J. Shevlin S.A. Logsdail A.J. Woodley S.M. Catlow C.R.A. Powell M.J. Palgrave R.G. Parkin I.P. Watson G.W. Keal T.W. Sherwood P. Walsh A. Sokol A.A.
     Nature Materials 12, 798-801 (2013)
     DOI: 10.1038/NMAT3697
     


180. Chemical Expansion in SOFC materials: Ramifications, origins and mitigation.
     Bishop S.R., Marrocchelli D., Perry N., Tuller H.L., Watson G., Yildiz B., Amezawa K. and Kilner J.
     ECS Transactions 57, 643-648 (2013r)
     DOI: 10.1149/05701.0643ecst
     


179. Band gap engineering of In₂O₃ by alloying with Tl₂O₃
     Scanlon D.O., Regoutz A., Egdell R.G., Morgan D.J. and Watson G.W.
     Applied Physics Letters 103, 262108 (2013)
     DOI: 10.1063/1.4860986
     


178. Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO₄F
     Marrocchelli D., Salanne M., ands Watson G.W.
     Modelling and Simulation in Matierals Science and Engineering 21, 074003 (2013)
     DOI: 10.1088/0965-0393/21/7/074003
     


177. Convergence of density and hybrid functional defect calculations for compound semiconductors
     Peng H., Scanlon D.O., Stevanovic V.,Vidal J., Watson G.W. and Lany S.
     Physical Review B 88, 115201 (2013)
     DOI: 10.1103/PhysRevB.88.115201
     


176. Understanding the defect chemistry of tin monoxide
     Allen J.P., Scanlon D.O., Piper L.F.J., and Watson G.W.
     Journal of Materials Chemistry C 1, 8194-8208 (2013)
     DOI: 10.1039/c3tc31863j
     


175. Electronic Structures of Antimony Oxides
     Allen J.P., Carey J.J., Walsh A., Scanlon D.O and Watson G.W.
     Journal of Physical Chemistry C 117, 14759-14769 (2013)
     DOI: 10.1021/jp4026249
     


174. Electronic Structure of Epitaxial Sn-Doped Anatase Grown on SrTiO₃(001) by Dip Coating
     Oropeza F.E., Zhang K.H.L., Palgrave R.G., Regoutz A., Egdell R.G., Allen J.P., Galea N.M., Watson G.W.
     Journal of Physical Chemistry C 117, 15221-15228 (2013)
     DOI: 10.1021/jp405054t
     
     
173. Cu₃MCh₃ (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory
     Kehoe A.B., Temple D.J., Watson G.W., and Scanlon D.O.
     Physical Chemistry Chemical Physics 15, 15477-15484 (2013)
     DOI: 10.1039/c3cp52482e
     
     
172. Tracking DNA Excited States by Picosecond-Time-Resolved Infrared Spectroscopy: Signature Band for a Charge-Transfer Excited State in Stacked Adenine-Thymine Systems
     Doorley G.W., Wojdyla M., Watson G.W., Towrie M., Parker A.W., Kelly J.M. and Quinn S.J.
     Journal of Physical Chemistry Letters 4, 2739-2744 (2013)
     DOI: 10.1021/jz401258n
     
     
171. Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory
     Quackenbush N.F., Allen J.P., Scanlon D.O., Sallis S., Hewlett J.A., Nandur A.S., Chen B., Smith K.E., Weiland C., Fischer D.A., Woicik J.C., White B.E., Watson G.W. and Piper L.F.J. Chemistry of Materials 25, 3114-3123 (2013)
     DOI: 10.1021/cm401343a
     
     
170. Energy-band alignment of II-VI/Zn₃P₂ heterojunctions from x-ray photoemission spectroscopy
     Bosco J.P., Scanlon D.O., Watson G.W., Lewis N.S. and Atwater H.A.
     Journal of Applied Physics 113, 203705 (2013)
     
     


169. Elucidating the Nature of Pseudo Jahn-Teller Distortions in LixMnPO₄: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy
     Piper L.F.J., Quackenbush N.F., Sallis S., Scanlon D.O., Watson G.W., Nam K.W., Yang X.Q., Smith K.E., Omenya F., Chernova N.A. and Whittingham M.S.
     Journal of Physical Chemistry C 117, 10383-10396 (2013)
     DOI: 10.1021/jp3122374
     


168. The band structure of WO₃ and non-rigid-band behaviour in Na_0.67WO₃ derived from soft x-ray spectroscopy and density functional theory
     Chen B., Laverock J., Piper L.F.J., Preston A.R.H., Cho S.W., DeMasi A., Smith K.E., Scanlon D.O., Watson G.W., Egdell R.G., Glans P.A. and Guo J.H.
     Journal of Physics Condensed Matter 25, 165501 (2013)
     DOI: 10.1088/0953-8984/25/16/165501
     


167. Reducing the chemical expansion coefficient in ceria by addition of zirconia
     Bishop S.R., Marrocchelli D., Fan, W., Amezawa K., Yashiro K. and Watson G.W.
     Energy and Environmental Science 6, 1142-1146 (2013)
     DOI: 10.1039/c3ee23917a
     


166. Computational testing of trivalent dopants in CeO₂ for improved high-kappa dielectric behaviour
     Keating P.R.L., Scanlon D.O. and Watson G.W.
     Journal of Materials Chemistry C 1, 1093-1098 (2013)
     DOI: 10.1039/c2tc00385f
     


165. PbO₂: from semi-metal to transparent conducting oxide by defect chemistry control
     Walsh A., Kehoe A.B., Temple D.J., Watson G.W. and Scanlon D.O
     Chemical Communications 49, 448-450 (2013)
     DOI: 10.1039/C2CC35928F