Publications
A. G. Squires, L. Ganeshkumar, S.R. Kavanagh, C.N. Savory and D.O. Scanlon. ‘Oxygen dimerization as a defect-driven process in bulk LiNiO2’, ChemRxiv (2024) doi:10.26434/chemrxiv-2024-lcmkj
L. Huo and C.N. Savory. ‘Assessing the Electronic and Optical Properties of Lanthanum Diselenide: a computational study’, Journal of Materials Chemistry C, Accepted (2024) doi: 10.1039/D3TC02833J
Z. Liu, M.A. Haque, C.N. Savory, T. Liu, S. Matsuishi et al. ‘Controlling the thermoelectric properties of organometallic coordination polymers through backbone geometry, Faraday Discussions Advance Article (2024) doi: 10.1039/D3FD00139C
H. Bhatia, J. Guo, C.N. Savory, M. Rush, D.I. James et al. ‘Exploring Bismuth Coordination Complexes as Visible-Light Absorbers: Synthesis, Characterization, and Photophysical Properties, Inorganic Chemistry 63, 416-430 (2023) doi: 10.1021/acs.inorgchem.3c03290
K. Brlec, C.N. Savory and D.O. Scanlon. ‘Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study’, Journal of Materials Chemistry A 11, 16776-16787 (2023) doi: 10.1039/D3TA02801A
A. Nicholson, S.R. Kavanagh, C.N. Savory, G.W. Watson and D.O. Scanlon. ‘Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites’, Journal of Materials Chemistry A 11, 14833-14839 (2023) doi: 10.1039/D3TA02429F
M.A. Cassingham, Y.G. Goh, E.T. McClure, T.L. Hodgkins, W. Zhang et al. ‘Polarizable Anionic Sublattices Can Screen Molecular Dipoles in Noncentrosymmetric Inorganic-Orgnaic Hybrids’, ACS Applied Materials & Interfaces 15, 18006-18011 (2023) doi: 10.1021/acsami.2c20648
JR. Agbenyeke, J.W. Andreasen, N. Benhaddou, J.W. Bowers, J. Breternitz et al. ‘Materials design and bonding: general discussion’, Faraday Discussions 239, 375-404 (2022) doi:10.1039/D2FD90058K
J.W. Andreasen, J. Breternitz, M. Bär, P.J. Dale, M. Dimitrievska et al. ‘Bulk and surface characterisation techniques of solar absorbers: general discussion’, Faraday Discussions 239, 180-201 (2022) doi:10.1039/D2FD90056D
T.D.C. Hobson, H. Shiel, C.N. Savory, J.E.N. Swallow, L.A.H. Jones et al. ‘p-type conductivity in Sn-doped Sb2Se3’, Journal of Physics: Energy 4, 045006 (2022) doi:10.1088/2515-7655/ac91a6
S.R. Kavanagh, C.N. Savory, S.M. Liga, G. Konstantatos, A. Walsh and D.O. Scanlon ‘Frenkel Excitons in Vacancy-ordered Titanium Halide Perovksites (Cs2TiX6)’, Journal of Physical Chemistry Letters, 13, 10965-10975 (2022) doi:10.1021/acs.jpclett.2c02436
K. Brlec, S.R. Kavanagh, C.N. Savory and D. O. Scanlon. ‘Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights’, ACS Applied Energy Materials, 5, 1992-2001 (2022) doi:10.1021/acsmaterialslett.0c00393
S.R. Kavanagh, C.N. Savory, D.O. Scanlon, A. Walsh. ‘Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3’, Materials Horizons, 8, 2709-2716 (2021) doi:10.1021/acsmaterialslett.0c00393
T. Yamamoto, I.W.H Oswald, C.N. Savory, T. Ohmi, A.A. Koegel, D.O. Scanlon, H. Kageyama and J.R. Neilson. ‘Structure and Optical Properties of Layered Perovskite (MA)2PbI2-xBrx(SCN)2 (0≤x<1.6)’, Inorganic Chemistry, 59, 17379-17384 (2020) doi: doi:10.1021/acs.inorgchem.0c02686
A. Abfalterer, J. Shamsi, D.J. Kubicki, C.N. Savory, J. Xiao, et al. ‘Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals’, ACS Materials Letters, 2, 1633-1652 (2020) doi:10.1021/acsmaterialslett.0c00393
A. Crovetto, Z. Xing, M. Fischer, R. Nielsen, C.N. Savory, T. Rindzevicius, N. Stenger, D.O. Scanlon I. Chorkendorff and P.C.K. Vesborg. ‘Experimental and First-Principles Spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 Photoabsorbers’, ACS Applied Materials & Interfaces, 12, 50446-50454 (2020) doi:10.1021/acsami.0c14578
Z. Liu, T. Liu, C.N. Savory, J.P. Jurado, J.S. Reparaz, et al. ‘Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design’, Advanced Functional Materials, 30, 2003106 (2020) doi:10.1002/adfm.202003106
H. Yang, C.N. Savory, B.J. Morgan, D.O. Scanlon, J.M. Skelton and Aron Walsh. ‘Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes’, Chemistry of Materials, 32, 7542-7550 (2020) doi:10.1021/acs.chemmater.0c02908
P.A.E. Murgatroyd, M.J. Smiles, C.N. Savory, T.P. Shalvey, J.E.N. Swallow, et al. ‘GeSe: optical spectroscopy and theoretical study of a van der Waals solar absorber’, Chemistry of Materials, 32, 3245-3253 (2020) doi:10.1021/acs.chemmater.0c00453
T.D.C Hobson, L.J. Phillips, O.S. Hutter, H. Shiel, J.E.N. Swallow, C.N. Savory, et al. ‘Isotype Heterojunction Solar Cells Using n-Type Sb2Se3 Thin Films’, Chemistry of Materials, 32, 2621-2630 (2020) doi:10.1021/acs.chemmater.0c00223
C.H. Don, H. Shiel, T.D.C Hobson, C.N. Savory, J.E.N. Swallow et al. ‘Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study’, Journal of Materials Chemistry C, 8, 12615-12622 (2020) doi:10.1039/D0TC03470C
W. Rahim, J.M. Skelton, C.N. Savory, I.R. Evans, J.S.O Evans, Aron Walsh and D.O. Scanlon. ‘Polymorph exploration of bismuth stannate using first-principles phonon mode mapping’, Chemical Science, 11, 7904-7909 (2019) doi:10.1039/D0SC02995E
N. Fleck, T.D.C. Hobson, C.N. Savory, J. Buckeridge, T.D. Veal, et al. ‘Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra, Journal of Materials Chemistry A, 8, 8337-8344 (2020) doi:10.1039/D0TA01783C
D.W. Davies, C.N. Savory, J.M. Frost, D.O. Scanlon, B.J. Morgan and Aron Walsh. ‘Descriptors for electron and hole charge carriers in metal oxides’, Journal of Physical Chemistry Letters, 11, 438-444 (2019) doi:10.1021/acs.jpclett.9b03398
H. Yang, J-Y. Yang, C.N. Savory, J.M. Skelton, B.J. Morgan, D.O. Scanlon and Aron Walsh. ‘Highly Anisotropic Thermal Transport in LiCoO2’, Journal of Physical Chemistry Letters, 10, 5552-5556 (2019) doi:10.1021/acs.jpclett.9b02073
K.J. Fallon, P. Budden, E. Salvadori, A.M. Ganose, C.N. Savory, et al. ‘Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials’, Journal of the American Chemical Society, 141, 13867-13876 (2019) doi:10.1021/jacs.9b06346
T.J. Whittles, T.D. Veal, C.N. Savory, P.J. Yates, P.A.E. Murgatroyd et al. ‘Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu3BiS3 for Photovoltaics’, ACS Applied Materials & Interfaces, 11, 27033-27047 (2019) doi:10.1021/acsami.9b04268
M. Jurcic, W. J. Peveler, C.N. Savory, D-K. Bučar, A.J. Kenyon, D.O. Scanlon and I.P. Parkin. ‘Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as a Part of a Luminescent Array’, ACS Applied Materials & Interfaces, 11, 11618-11626 (2019) doi:10.1021/acsami.8b22385
C.N. Savory and D.O. Scanlon. ‘The complex defect chemistry of antimony selenide’, Journal of Materials Chemistry A, 7, 10739-10744 (2019) doi: 10.1039/C9TA02022E
T.L. Hodgkins, C.N. Savory, K.K. Bass, B.L. Seckman, D.O. Scanlon, et al. ‘Anionic order and band gap engineering in vacancy ordered triple perovskites’, Chemical communications, 55, 3164-3167 (2019) doi:10.1039/C8CC09947B
W.W.W. Leung, C.N. Savory, R.G. Palgrave and D.O. Scanlon. ‘An experimental and theoretical study into NaSbS2 as an emerging solar absorber’, Journal of Materials Chemistry C, 7, 2059-2067 (2019) doi:10.1039/C8TC06284F
L.J. Phillips, C.N. Savory, O.S. Hutter, P.J. Yates, H. Shiel, et al. ‘Current Enhancement via a TiO2 Window Layer for CSS Sb2Se3 Solar Cells: Performance Limits and High VOC’, IEEE Journal of Photovoltaics, 9, 554-551 (2018) doi: 10.1109/JPHOTOV.2018.2885836
M. Birkett, C.N. Savory, M. K. Rajpalke, W.M. Linhart, T.J. Whittles, et al. ‘Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2’, APL Materials, 6, 084904 (2018) doi:10.1063/1.5030207
T.J. Whittles, T.D. Veal, C.N. Savory, A.W. Welch, F.W. de Souza Lucas, et al. ‘Core Levels, Band Alignments and Valence-Band States in CuSbS2 for Solar Cell Applications’, ACS Applied Materials & Interfaces, 9, 41916-41926 (2017) doi:10.1021/acsami.7b14208
C.N. Savory, A.M. Ganose and D.O. Scanlon, ‘Exploring the PbS-Bi¬2S3 series for next generation energy conversion materials’, Chemistry of Materials, 29, 5156-5167 (2017) doi:10.1021/acs.chemmater.7b00628
M. Birkett, C.N. Savory, A.N. Fioretti, P. Thompson, C. A. Muryn et al., ‘Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N’, Physical Review B, 95, 115201 (2017) doi: 10.1103/PhysRevB.95.115201
A.M. Ganose, C.N. Savory and D.O. Scanlon, ‘Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications’, Journal of Materials Chemistry A, 5, 7485-7853 (2017) doi: 10.1039/C7TA01688C
A.M. Ganose, C.N. Savory and D.O. Scanlon, ‘Beyond methylammonium lead iodide: prospects for the emergent field of ns2 containing solar absorbers’, Chemical communications, 53, 20-44 (2017) doi: 10.1039/C6CC06475B (Selected for Chem. Commun. ‘Most cited articles from 2017’)
C.N. Savory, A. Walsh and D.O. Scanlon, ‘Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?’, ACS Energy Letters, 1, 949-955 (2016) doi: 10.1021/acsenergylett.6b00471 (Among Top 10 Cited papers from ACS Energy Letters in 2016 - https://pubs.acs.org/doi/10.1021/acsenergylett.8b01088)
K.K. Bass, L. Estergreen, C.N. Savory, J. Buckeridge, D.O. Scanlon, P.I. Djurovich, S.E. Bradforth, M.E. Thompson and B.C. Melot, ‘Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskites Cs3Bi2Br9’, Inorganic Chemistry, 56, 42-45 (2016) doi: 10.1021/acs.inorgchem.6b01571
W. Travis, C.E. Knapp, C.N. Savory, A.M. Ganose, P. Kafourou et al., ‘Hybrid Organic-Inorganic Coordination Complexes as Tuneable Optical Response Materials’, Inorganic Chemistry, 55, 3393-3400 (2016) doi: 10.1021/acs.inorgchem.5b02749
C.N. Savory, A.M. Ganose, W. Travis, R.S. Atri, R.G. Palgrave and D. O. Scanlon, ‘An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights’, Journal of Materials Chemistry A, 4, 12648-12657 (2016) doi: 10.1039/C6TA03376H
C.N. Savory, R.G. Palgrave, H. Bronstein and D.O. Scanlon, ‘Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead Iodide’, Scientific Reports, 6, 20626 (2016) doi: 10.1038/srep20626
A.M. Ganose, C.N. Savory and D.O. Scanlon, ‘(CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics?’, Journal of Physical Chemistry Letters, 6, 4594-4598 (2015) doi: 10.1021/acs.jpclett.5b02177
M. Jurcic, W.J. Peveler, C.N. Savory, D.O. Scanlon, A.J. Kenyon and I.P. Parkin, ‘The vapour phase detection of explosive markers and derivatives using two fluorescent metal-organic frameworks’, Journal of Materials Chemistry A, 3, 6351-6359 (2015) doi: 10.1039/C4TA05638H