Professor David O. Scanlon FRSC

Professor David O. Scanlon

School of Chemistry
Professor in Computational Chemistry

Contact details

School of Chemistry
University of Birmingham
B15 2TT
David Scanlon is Chair in Computational Chemistry in the School of Chemistry, University of Birmingham. where he leads the Scanlon Materials Theory Group (SMTG). David gained his BA.(Mod) Computational Chemistry in 2006 and PhD in Chemistry in 2011 from Trinity College Dublin, where  he carried out his research under the supervision of Professor Graeme W Watson. In 2011 he moved to the UK to University College London (UCL) to take up a Ramsay Fellowship in the Department of Chemistry, hosted by Professor Sir Richard Catlow, FRS. In September of 2013 he was appointed to a Lectureship in the Department of Chemistry at UCL, a joint appointment with Diamond Light Source, and was promoted to Reader in 2016 and Professor in 2018. In September 2023, he joined the University of Birmingham


The SMTG is currently made up of 8 PDRAs, 12 PhD students and 2 Master students, and has a special interest in computationally-driven materials design and characterisation. The group’s work is at the forefront of the global effort to explore new materials based on computations and to advance the capacity of first principles calculations to predict materials properties. The group is currently working on new materials for Li- ion batteries, understanding novel materials for photovoltaics and photocatalysis, and optimising materials for thin film displays. The group regularly publishes with experimental groups working in complementary areas of materials science from around the globe.


  • Fellow of the Royal Society of Chemistry (FRSC) 2015
  • Fellow of the Higher Education Academy (FHEA) 2014
  • PhD in Chemistry 2011
  • BA (Mod.) in Computational Chemistry 2006

Other activities

  • Lead Editor for PRX Energy 2022-Present.
  • Vice Chair of the RSC Material Chemistry Division Prize Committee 2022-Present.
  • Elected Member of the Royal Society of Chemistry Energy Sector Committee 2022-Present
  • Scientific Editor and Editorial Board Member for Materials Horizons 2021-2022.
  • Chair of the Faraday Institution High Performance Computing Committee 2020- Present.
  • Committee Member for the Royal Society International Exchanges Committee 2019-Present. 
  • Editorial Advisory Board Member for Advanced Physics Research 2022-Present
  • Advisory Board Member for Matter 2021-Present.
  • Editorial Board Member for PRX Energy 2021-Present.
  • Editorial Advisory Board Member for ACS Applied Energy Materials 2020-Present.
  • Advisory Board Member for Journal of Materials Chemistry C 2020-Present.
  • Advisory Board Member for Materials Advances 2020-Present.
  • Advisory Board Member for Cell Reports: Physical Science 2019-Present.
  • Secretary of the Royal Society of Chemistry Solid State Chemistry Group (RSC-SSCG) 2016-2020.
  • Committee Member for CCP5 2013-2016.
  • Committee Member for the Royal Society of Chemistry Solid State Chemistry Group (RSC-SSCG) 2011-2014.
  • Member of the HPC Materials Chemistry Consortium.
  • Member of the Thomas Young Centre.
  • Fellow of the Royal Society of Chemistry (RSC).
  • Member of the Materials Research Society (MRS).
  • Member of the American Chemical Society (ACS).
  • Member of the EPRSC Peer Review College.
  • Member of the Science Board of the Energy SuperStore Hub.
  • Fellow of the Higher Education Academy.


Selected Publications:

 B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh, and D. O. Scanlon, Accessible Chemical Space for Metal Nitride Perovskites, Chemical Science, 14 9175 (2023) doi: 10.1039/D3SC02171H

D. Li, H. Wang, K, Ki, B. Zhu, K. Jiang, D. Backes, L. S. I. Veiga. J. Shi, P. Roy, M. Xiao, A. Chen, Q. Jia, T.-L. Lee, S. S. Dhesi, D. O. Scanlon, J. L. MacManus-Driscoll, P. A. van Aken, K. H. L. Zhang and W. Li, , Emergent and Robust Ferromagnetic-Insulating State in Highly Strained Ferroelastic LaCoO3 Thin Films, Nature Communications, 14 3638 (2023) doi: 10.1038/s41467-023-39369-6

A. T. Nicolson, 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 (2023) doi: 10.1039/D3TA02429F

A. G. Squires and D. O. Scanlon, Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials, Journal of Materials Chemistry A, 11 13765 (2023) doi: 10.1039/D3TA02088F

K. Brlec, and 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 (2023) doi: 10.1039/D3TA02801A

A. T. J. Nicolson, J. Breternitz, S. R. Kavanagh, Y. Tomm, K. Morita, A. G. Squires, M. Toval, A. Walsh, S. Schorr, and D. O. Scanlon, Interplay of static and dynamic disorder tunes the band gap of mixed-metal chalcohalide Sn2SbS2I3, Journal of the American Chemical Society, 145 12509 (2023) doi: 10.1021/jacs.2c13336

J. Cen, B. Zhu, S. R. Kavanagh, A. G. Squires, and D. O. Scanlon, Cation Disorder Dominates the Defect Chemistry of High-Voltage LiMn1.5Ni0.5O4 (LMNO) Spinel Cathodes, Journal of Materials Chemistry A, 11 13353 (2023) doi: 10.1039/D3TA00532A

I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon, Identifying the Ground State Structures of Point Defects in Solids, npj Computational Materials, 9 25 (2023) doi: 10.1038/s41524-023-00973-1

Y.-S. Choi, S. Rodrigues Costa, N. Tapia Ruiz, and D. O. Scanlon, Intrinsic defects and their role in the phase transition of Na-ion anode Na2Ti3O7, ACS Applied Energy Materials, 6 484 (2023) doi: 10.1021/acsaem.2c03466

I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon, ShakeNBreak: Navigating the defect configurational landscape, Journal of Open Source Software, 7 4817 (2022) doi: 10.21105/joss.04817

S. R. Kavanagh, C. N. Savory, S. M. Liga, G. Konstantatos, A. Walsh, and D. O. Scanlon, Strongly-bound Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs2TiX6), Journal of Physical Chemistry Letters, 13 10965 (2022) doi: 10.1021/acs.jpclett.2c02436

A. J. Jackson, B. J. Parrett, J. Willis, A. M. Ganose, W. W. W. Leung, Y. Liu, B. A. D. Williamson, T. Kim, M. Hoesch, L. Veiga, R. Kalra, J. Neu, C. A. Schmuttenmaer, T.-L. Lee, A. Regoutz, T. D. Veal, R. G,. Palgrave, R. Perry, and D. O. Scanlon, Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6, ACS Energy Letters, 7 3807 (2022) doi: 10.1021/acsenergylett.2c01961

Y.-T. Huang, S. R. Kavanagh, M. Righetto, M. Rusu, I. Levine, T. Unold, S. J. Zelewski, A. J. Sneyd, K. Zhang, L. Dai, A. J. Britton, J. Ye, J. Julin, M. P. Napari, Z. Zhang, J. Xiao, M. Laitinen, L. Torrents-Murciano, S. D. Stranks, A. Rao, L. M. Herz, D. O. Scanlon, A. Walsh and R. L. Z. Hoye, Strong Absorption and Ultrafast Localisation in NaBiS2 Nanocrystals with Microsecond Charge-Carrier Lifetimes, Nature Communications, 13, 4962 (2022) doi: 10.1038/s41467-022-32669-3

A. M. Ganose,D. O. Scanlon, A. Walsh and R. L. Z. Hoye, The Defect Challenge for Wide-Bandgap Semiconductors, Nature Communications, 13, 4715 (2022) doi: 10.1038/s41467-022-32131-4

Y. Wang, S. R. Kavanagh, I. Burgués-Ceballos, A. Walsh, D. O. Scanlon, and G. Konstantatos, Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells, Nature Photonics, 16, 235 (2022) doi: 10.1038/s41566-021-00950-4

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