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- Lattice-geometry effects in garnet solid electrolytes: a lattice-gas Monte Carlo simulation study

Morgan, B. J., Royal Society Open Science 4, 170824 (2017).


- H-Center and V-Center Defects in Hybrid Halide Perovskites

Whalley, L. D., Crespo-Otero, R. & Walsh, A. ACS Energy Lett. 2, 2713–2714 (2017).


- Slow cooling of hot polarons in halide perovskite solar cells

Frost, J. M., Whalley, L. D. & Walsh, A. ACS Energy Lett. 2, 2647–2652 (2017).


- Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSn3 and CsPbX3 (X = F, Cl, Br, I)

Yang, R. X., Skelton, J. M., da Silva, E. L., Frost, J. M. & Walsh, A. J. Phys. Chem. Lett. 8, 4720–2726 (2017).


- Atomic-scale influence of grain boundaries on Li-ion conduction in solid electrolytes for all-solid-state batteries

Dawson, J. A., Canepa, P., Famprikis, T., Masquelier, C. and Islam, M. S., . Am. Chem. Soc, 2017.


- Insights into the increased degradation rate of CH3NH3PbI3 solar cells in combined water and O2 environments

Aristidou, N., Eames, C., Islam, M. S. and Haque, S. A., J. Mater. Chem. A, 5, pp25469-25475,2017.


- Understanding the stability of mixed A-cation lead iodide perovskites

Charles, B., Dillon, J., Weber, O. J., Islam, M. S. and Weller, M. T., J. Mater. Chem. A, 5, pp22495-22499, 2017.


- Azetidinium lead iodide for perovskite solar cells

Pering, S. R., Deng, W., Troughton, J. R., Kubiak, P. S., Ghosh, D., Niemann, R. G., Brivio, F., Jeffrey, F. E., Walker, A. B., Islam, M. S., Watson, T. M., Raithby, P. R., Johnson, A. L., Lewis, S. L. and Cameron, P. J., J. Mater. Chem. A, 5, pp20658-20665, 2017.


- Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2

Koketsu, T., Ma, J., Morgan, B. J., Body, M., Legein, C., Dachraoui, W., Giannini, M., Demortiere, A., Salanne, M., Dardoize, F., Groult, H., Borkiewicz, O. J., Chapman, K. W., Strasser, P., Dambournet, D., Nature Materials, 2017.


- Screening Divalent Metals for A-and B-Site Dopants in LaFeO3

Felicity H. Taylor, John Buckeridge and C. Richard A. Catlow. Chemistry of Materials 29 pp8147-8157 (2017)


- Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Zijuan Xie, Yu Sui, John Buckeridge, C. Richard A. Catlow, Thomas W. Keal, Paul Sherwood, Aron Walsh, David O. Scanlon, Scott M. Woodley and Alexey A. Sokol. Physica Status Solidi A 214 1600445 (2017)


- Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Matthew R. Farrow, John Buckeridge, Tomas Lazauskas, David MoraFonz, David O. Scanlon, C. Richard A. Catlow, Scott M. Woodley and Alexey A. Sokol. Physica Status Solidi A 214 1600440 (2017)


- Synthesis and Exciton Dynamics of Donor-Orthogonal Acceptor Conjugated Polymers: Reducing the Singlet-Triplet Energy Gap

Freeman, D.M.E., Musser, A.J., Frost, J.M., Stern, H.L., Forster, A.K., Fallon, K.J., Rapidis, A.G., Cacialli, F., McCulloch, I., Clarke, T.M., Friend, R.H., Bronstein, H., (2017) Journal of the American Chemical Society, 139 (32), pp. 11073-11080.


- Perspective: Theory and simulation of hybrid halide perovskites

Whalley, L.D., Frost, J.M., Jung, Y.-K., Walsh, A., (2017) Journal of Chemical Physics, 146 (22), art. no. 220901,


- Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

Walsh, A., Sokol, A.A., Buckeridge, J., Scanlon, D.O., Catlow, C.R.A., (2017) Journal of Physical Chemistry Letters, 8 (9), pp. 2074-2075.


- Good vibrations: locking of octahedral tilting in mixed-cation iodide perovskites for solar cells

Ghosh D., Walsh Atkins P., Islam M. S., Walker A. B., Eames C., ACS Energy Lett., 2, pp2424-2429, 2017.


- Metal Halide Perovskite Polycrystalline Films Exhibiting Properties of Single Crystals

Brenes R., Guo D., Osherov A., Noel N. K., Eames C., Hutter E. M., Pathak S. K., Niroui F., Friend R. H., Islam M. S., Snaith H. J., Bulovi V., Savenije T. J., Stranks S. D., Joule, 1, pp155-167, 2017.


- Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces

Baran J., Eames C., Takahashi K., Molinari M., Islam M. S. and Parker S. C., Chem. Mater., 29, pp7364-7370, 2017.


- Mechanisms of lithium intercalation and conversion processes in organic-inorganic halide perovskites

Dawson J. A., Naylor A. J., Eames C., Roberts M., Zhang W., Snaith H. J., Bruce P. G. and Islam M. S., ACS Energy Lett., 2, pp1818-1824, 2017.


- MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends

Heath J., Chen H. and Islam M.S., J. Mater. Chem. A, 5, pp13161-13167, 2017.


- Fast Oxygen Diffusion and Iodide Defects Mediate Oxygen-Induced Degradation of Perovskite Solar Cells

Aristidou N., Eames C., Sanchez-Molina I., Bu X., Kosco J., Islam M. S. and Haque S. A., Nature Commun., 8, pp15218, 2017.


- Enhancing the Lithium Ion Conductivity in Lithium Superionic Conductor (LISICON) Solid Electrolytes through a Mixed Polyanion Effect

Deng Y., Eames C., Fleutot B., David R., Chotard J. N., Suard E., Masquelier C., Islam M. S., ACS Appl. Mater. Interfaces, 9, pp7050-7058, 2017.


- Modelling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilised zirconia

Aparicio-Angles, X., de Leeuw N. H., J. Am. Ceram. Soc., 100, pp3329-3339, 2017.


- A computational study of the electronic properties, ionic conduction and thermal expansion of Sm(1-x)A(x)CoO(3) and Sm(1-x)A(x)CoO(3-x/2) (A=Ba2+, Ca2+, Sr2+, and x=0.25, 0.5) as intermediate temperature SOFC cathodes

Olsson, E., Aparicio-Angles X., de Leeuw, N. H., Phys. Chem. Chem. Phys., 21, pp13960-13969, 2017.


- Density functional theory study of Ni clusters adsorbed on the ZrO2 (111) surface

Cadi-Essadek, A., Roldan, A., de Leeuw, N. H., Fuel Cells, 17, pp125-131, 2017.


- A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface

Boateng, I. W., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A., Phys. Chem. Chem. Phys., 19, pp7399-7409, 2017.


- Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

Wallace, S. K., Svane, K. L., Huhn, W. P., Zhu, T., Mitzi, D. B., Blum, V., Walsh, Al, Sustainable Energy Fuels, pp1339-1350, 2017.


- The Steady Rise of Kesterite Solar Cells

Wallace, S. K., Mitzi, D. B., Walsh, A., ACS Energy Letters, pp776-779, 2017.


- Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties

Jung, Y.-K., Lee, J.-H., Walsh, A., Soon, A., (2017) Chemistry of Materials, 29 (7), pp. 3181-3188.


- A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba(2+), Ca(2+), Sr(2+), and x = 0.25, 0.5) as intermediate temperature SOFC cathodes

E. Olsson, X. Aparicio-Anglès and N. H. de Leeuw, Phys. Chem. Chem. Phys., 179, 2017.


- Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

Fritsch D., Morgan B. J., Walsh A., Nanoscale Research Letters, 12:19, 2017.


- Organic Cation Rotation and Immobilization in Pure and Mixed Methylammonium Lead-Halide Perovskites

Selig, O., Sadhanala, A., Müller, C., Lovrincic, R., Chen, Z., Rezus, Y.L.A., Frost, J.M., Jansen, T.L.C., Bakulin, A.A.,

(2017) Journal of the American Chemical Society, 139 (11), pp. 4068-4074.


- A reversible Phase Transition for Sodium Insertion in Anatase TiO2

Li W., Fukunishi M., Morgan B. J., Borkiewicz O. J., Chapman K. W., Pralong B., Maignan Al, Lebedev O. I., Ma J., Groult H., Komaba S., Dambournet D.

Chem. Mater., 2017


- Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Skelton, J.M., Burton, L.A., Oba, F., Walsh, A., (2017) APL Materials, 5 (3), art. no. 036101.


- Indirect to direct bandgap transition in methylammonium lead halide perovskite

Wang, T., Daiber, B., Frost, J.M., Mann, S.A., Garnett, E.C., Walsh, A., Ehrler, B.(2017) Energy and Environmental Science, 10 (2), pp. 509-515.


- Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials

Billaud J., Eames C., Tapia-Ruiz N., Roberts M. R., Naylor A. J., Armstrong R., Islam M. S., Bruce P.,

Advanced Energy Materials, 2017.


- Simulations of doped CeO2 at finite dopant concentrations

Purton, J. A., Allan, N. L., Gunn, D. S. D., Solid State Ionics, 299 (2017), pp32-37.



See publications in 2014, 2015, 2016, 2018 and 2019.

ctzs half purple


Previous Publications:


Prof Richard Catlow


Prof Nora de Leeuw


Prof Saiful Islam