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Department of Chemistry

Dr Bora Karasulu

Assistant Professor and EPSRC Early-Career Fellow (ECF)

My name is Bora Karasulu and I have joined the Chemistry Department as an EPSRC Early-Career Fellow (ECF) in November 2020, on an EPSRC-funded grant and became an Assistant Professor in November 2021.

I am an expert in the field of general computational solid-state chemistry and physics and materials science. My current research focuses on the computational (ab initio) material design for the next-generation all-solid-state batteries and supercapacitors towards sustainable energy technologies.

I am from Turkey and have received my PhD degree in theoretical chemistry/biochemistry jointly from the Max-Planck-Institute for Carbon Research (Muelheim an der Ruhr, Germany) and the University of Dusseldorf. I have spent a few post-doctoral years in Eindhoven University of Technology (TU/e, PMP group) and the University of Cambridge (TCM group).

PhD/Post-Doc positions in our group:

A) EPSRC/CDT (HetSys)-funded 3.5-year PhD studentship on Li-S battery interfaces: Details can be found here.

B) EPSRC-funded 3-year post-doctoral researcher position: two post-doc positions have already been filled. Soon new PDRA opportunies will be announced.

I would be happy to support your applications to external funding sources (e.g. Newton International Fellowships or ones from Marie-Curie Actions or EPSRC/RSC). If you plan to apply to one, please get in touch with me.

bora dot karasulu at warwick dot ac dot uk

+44 (0)2476 1 50889

Office: G-block Room 204

Group website

Google Scholar page

ORCID: 0000-0001-8129-8010

My office hours are TBA

Biography

  • November 2020 - Present: Senior Research Fellow at the University of Warwick, Chemistry Department, United Kingdom
  • February-November 2020: Senior Materials Scientist at Arrival Ltd. / Happy Electron Ltd., London, United Kingdom
  • 2017-2020: PDRA at the University of Cambridge, Dept. of Physics, United Kingdom
  • 2015-2017: PDRA at Eindhoven University of Technology, Dept. of Applied Physics, Netherlands
  • 2010-2014: PhD in Theoretical and Computational Chemistry, Max-Planck-Institute for Coal Research and Universität Düsseldorf, Germany
  • 2008-2010: MSc in Computational Sciences and Engineering, Koc University, Turkey
  • 2004-2008: BSc in Chemistry, Koc University, Turkey

Background

I attended Koc University (Istanbul, Turkey) for my undergraduate education. I obtained my BSc degree in Chemistry and MSc. degree in Computational Sciences (biochemistry). Afterwards, I did my PhD in computational/theoretical chemistry at the Max-Planck-Institute for Coal Research in the group of Prof. Walter Thiel (Muelheim/Ruhr, Germany). My PhD thesis addressed a broad range of ground and excited-state, structural and dynamic properties of isolated flavin analogues as well as flavoproteins that regulate various biological processes. In particular, I elucidated the mechanisms of pertinent biocatalytic reactions (catalysed by flavoproteins) at a molecular level using (Gaussian-orbitals-based) quantum chemistry methods along with the combined quantum mechanics/molecular mechanics (QM/MM).

After doctoral studies, I have changed my research field from biochemistry to solid-state chemistry and worked as a PDRA in the PMP group of Eindhoven University of Technology (TU/e) (Netherlands, 2014-2016, working with Dr. Ageeth A. Bol). My role at the experiment-oriented PMP group was to perform ab initio (plane-wave DFT) modelling of the surface chemistry underpinning the atomic layer deposition (ALD) of different metals and metal oxides on diverse 2D (e.g. graphene) and 3D (e.g. SiO2, ZnO, Al2O3, etc.) substrates. My aim was to provide fundamental atomistic understanding, used by experimentalists to improve the wafer-scale graphene-metal (oxide) integration, which is key for enabling graphene-based transistors, catalysts and other applications.

In the TCM group at the University of Cambridge, working in the modelling of next-generation solid-state lithium-ion batteries (SSLBs) project under supervision of Dr. Andrew J. Morris. My research activities revolved around the prediction of novel solid Li-ion electrolytes to replace the conventional organic solutions with known potential health, safety and stability issues, using first-principles DFT methods along with the stochastic structure prediction techniques (e.g., AIRSS).

Before joining Warwick Chemistry, I spent 9 months at the Arrival/Happy Electron Ltd. working on the molecular-level modelling of supercapacitor materials for energy storage applications in electric vehicles.

Groups at Warwick

I am a member of the following research groups at Warwick:

Affiliations

  • Member of the
    • Science and Technology Facilities Council (STFC) Batteries Network
    • Materials Research Society (MRS)
    • German Physical Society (DPG)
    • American Physical Society (APS)
    • HERALD COST action for ALD related research

I am working on the following projects at the moment:

  1. Discovering novel ASSB materials with superior performance, viz. solid-state electrolytes based on lithium, sodium and potassium and suitable electrodes;
  2. Engineering the solid-solid interfaces within ASSBs for higher mechanical and electrochemical stability;
  3. Developing improved atomic layer deposition (ALD) strategies to be used in ASSB applications by modulating the underlying surface chemistries.

My research activities revolve around the atomistic modelling of next-generation energy storage materials, and their first-principles characterisation using ssNMR, XRD, EELS, XAS and alike. The focus is placed on the all-solid-state batteries and supercapacitors, in particular exploring novel battery materials and tackling the limitations arising at the interfaces forming between the different components using the ultra-thin deposition techniques, mainly atomic-layer deposition (ALD), plasma-layer deposition (PLD) and alike.

In plain English

A conventional rechargeable lithium-ion battery (LIB) consists of two solid electrodes (an anode and a cathode) that are connected through a liquid electrolyte. As recently become more evident, combustible organic electrolytes pose potential health and safety risks, including volatilization, flammability and even explosions at elevated temperatures. Next-generation solid-state (SS) inorganic electrolytes have the potential to eliminate these safety concerns, while providing high-energy LIBs. However, the potential of the solid electrolytes has not been fully exploited and some limitations still need to be overcome.

My research endeavours aim at designing novel solid electrolytes with high performance using a collection of computational tools, including stochastic crystal structure prediction and a specific quantum mechanics method called density functional theory (DFT). The former method provides us with random yet chemically meaningful initial crystal structures of desired composition, while the latter one predicts the electronic and spectroscopic properties of these materials. I also look at how the lithium ions move inside the different components of a battery at a molecular level to improve their mobility and enhance the performance of the battery.

Teaching

I (co-)teach the following courses:

  • undergraduate level
    • CH413 (Advanced Computational Chemistry - Density Functional Theory and Materials Modelling)
  • graduate level

Supervision

I will be opening a fully-funded PhD and a post-doc (PDRA) positions soon. Stay tuned for further details!

Self-funded BSc Summer Projects (e.g., URSS), MSc and PhD students are always welcome to get in touch to discuss opportunities.

Peer-Reviewed Publications

1) Solid-state battery / energy storage related

  • "Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials", Bora Karasulu, Jean-Marc Leyssale, Patrick Rowe, Cedric Weber, Carla de Tomas, Carbon, 2022 (191), Pages 255-266, https://www.sciencedirect.com/science/article/pii/S0008622322000379 
  • “Al/Ga-doped Li7La3Zr2O12 (LLZO) Garnets as Li-ion Solid-State Battery Electrolytes: Atomistic Insights into Local Coordination Environments and their Influence on 17O, 27Al and 71Ga NMR Spectra” B. Karasulu, Steffen P. Emge, Matthias F. Groh, Clare P. Grey, Andrew J. Morris, J. Am. Chem. Soc., 2020, 142, 6, pp. 3132-3148 https://pubs.acs.org/doi/abs/10.1021/jacs.9b12685
  • “Boron phosphide as a p-type transparent conductor: optical absorption and transport”, Viet-Anh Ha, B. Karasulu, Ryo Maezono, Guillaume Brunin, Joel Basile Varley, Gian-Marco Rignanese, Bartomeu Monserrat, and Geoffroy Hautier, Physical Review Materials, 2020, 4 (6), 065401 https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.065401
  • "Ab initio structure prediction methods for battery materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries”, Angela F. Harper, Matthew L. Evans, James P. Darby, B. Karasulu, Can P. Koçer, Joseph R. Nelson, Andrew J. Morris, Johnson Matthey Technol. Rev., 2020, https://doi.org/10.1595/205651320X15742491027978

2) Atomic Layer Deposition related

  • *“Atomic Insights into the Oxygen Incorporation in Atomic-Layer Deposited Conductive Nitrides and its Mitigation by Energetic Ions”, Saurabh Karwal*, Karasulu*, Marcel A. Verheijen, Wilhelmus M.M. Kessels and Mariadriana Creatore, Nanoscale, 2021, 13 (22), 10092-10099 (*Equal authors). https://pubs.rsc.org/en/content/articlelanding/2021/nr/d0nr08921d
  • “Area-Selective Atomic Layer Deposition of ZnO by Area Activation using Electron Beam Induced Deposition”, Alfredo Mameli, B. Karasulu, Marcel A. Verheijen, Beatriz Barcones, Adriaan J. M. Mackus, W. M. M. Kessels, Fred Roozeboom, Chem. Mater. 2019, 31, 4, 1250-1257. https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.8b03165
  • “Pt-Graphene Contacts Fabricated by Plasma Functionalization and Atomic Layer Deposition” René H. J. Vervuurt, B. Karasulu, Nick F. W. Thissen, Yuqing Jao, Jan-Willem Weber, Wilhelmus (Erwin) M. M. Kessels and Ageeth A. Bol, Adv. Mater. Interfaces, 2018, 1800268. https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.201800268
  • *“Area-Selective Atomic Layer Deposition of SiO2 using Acetylacetone as a Chemoselective Inhibitor in an ABC-Type Cycle”, Alfredo Mameli, Marc J.M. Merkx, B. Karasulu, Fred Roozeboom, Wilhelmus. M.M. Kessels, Adriaan J.M. Mackus, ACS Nano, 2017, 11, 9303−9311. https://pubs.acs.org/doi/abs/10.1021/acsnano.7b04701
  • “Uniform Atomic Layer Deposition of Al2O3 on Graphene by Reversible Hydrogen Plasma Functionalization”, René H. J. Vervuurt, B. Karasulu, Marcel A. Verheijen, Wilhelmus (Erwin) M. M. Kessels, and Ageeth A. Bol*, Chem. Mater., 2017, 29 (5), pp. 2090–2100. https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b04368
  • “Towards the implementation of atomic layer deposited In2O3:H in silicon heterojunction solar cells”, Y. Kuang, B. Macco, B. Karasulu, C. K. Ande, P. C. P. Bronsveld, M. A. Verheijen, Y. Wu, W. M. M. Kessels and R. E. I. Schropp, Sol. Energ. Mat. Sol. C., 2017, 163, pp. 43–50. https://www.sciencedirect.com/science/article/pii/S0927024817300119
  • “Area-Selective Atomic Layer Deposition of In2O3:H using a µ-Plasma Printer for local area activation”, Alfredo Mameli, B. Karasulu, Y. Kuang, M. Aghaee, C. K. Ande, Mariadriana Creatore, Wilhelmus M. M. Kessels, Fred Roozeboom, Chem. Mat., 2017, 29 (3), pp 921–925. https://pubs.acs.org/doi/full/10.1021/acs.chemmater.6b04469
  • *“Continuous and Ultrathin Platinum Films on Graphene using Atomic Layer Deposition: A Combined Computational and Experimental Study”, B. Karasulu, Rene H. J. Vervuurt, Wilhelmus M. M. Kessels and Ageeth A. Bol, Nanoscale, 2016, 8, pp. 19829-19845. https://pubs.rsc.org/en/content/articlehtml/2016/nr/c6nr07483a

3) Biochemistry - Flavins and flavoproteins related

  • “Vibrational Relaxation as the Driving Force for Wavelength Conversion in the Peridinin-Chlorophyll a-Protein”, J. P. Götze, B. Karasulu, M. Patil and W. Thiel, Biochim. Biophys. Acta – Bioenergetics, 2015, 1847, pp 1509–1517. https://www.sciencedirect.com/science/article/pii/S0005272815001541
  • “Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, the Role of Active-Site Residues, and Covalent Flavin Binding”, B. Karasulu and Walter Thiel, ACS Catal., 2015, 5, pp 1227–1239. https://pubs.acs.org/doi/abs/10.1021/cs501694q
  • “Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin”, B. Karasulu and Walter Thiel, J. Phys. Chem. B, 2015,119, pp 928–943. https://pubs.acs.org/doi/abs/10.1021/jp506101x
  • “Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV/vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin and 5-thioflavin”, B. Karasulu, Jan P. Götze and Walter Thiel, J. Chem. Theo. Comp., 2014, 10, pp 5549–5566. https://pubs.acs.org/doi/abs/10.1021/ct500830a
  • “Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Energy Flow”, Jan P. Götze, Dominik Kröner, S. Banerjee, B. Karasulu and Walter Thiel, ChemPhysChem, 2014,15, pp. 3392-3401. https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201402233
  • “Photophysics of Flavin Derivatives Absorbing in the Blue-Green Region: Thioflavins as Potential Cofactors of Photoswitches”, Christel M. Marian, Setsuko Nakagawa, Vidisha Rai-Constapel, B. Karasulu and Walter Thiel, J. Phys. Chem. B, 2014, 118 (7), pp 1743–1753. https://pubs.acs.org/doi/abs/10.1021/jp4098233
  • “Computing UV/Vis Spectra from the Adiabatic and Vertical Franck-Condon Schemes with the use of Cartesian and Internal Coordinates”, Jan P. Götze*, B. Karasulu* and Walter Thiel, J. Chem. Phys., 2013, 139, 234108 (*Equal authors). https://aip.scitation.org/doi/abs/10.1063/1.4844055
  • *“Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661”, B. Karasulu, Mahendra Patil and Walter Thiel, J. Am. Chem. Soc., 2013, 135 (36), pp 13400–13413. https://pubs.acs.org/doi/abs/10.1021/ja403582u

Conference Proceedings:

  1. “New Process Concepts Towards Area-Selective Atomic Layer Deposition and Atomic Layer Etching of Zinc Oxide”, A. Mameli, Karasulu, M.A. Verheijen, A. J. M. Mackus, W. M. M. Kessels, F. Roozeboom, ECS Meeting Abstracts, 2018. http://ma.ecsdl.org/content/MA2018-02/30/985.short
  2. “Area-Selective Atomic Layer Deposition: Role of Surface Chemistry”, ECS Fall 2017, A. Mameli, Karasulu, M.A. Verheijen, A. J. M. Mackus, W. M. M. Kessels, F. Roozeboom, ECS Transactions, 2017, 80 (3) pp. 39-48. http://ecst.ecsdl.org/content/80/3/39.short