Bora Karasulu

Action Member

COST Country: 

  • Netherlands

Primary Working Group: 



Personal or laboratory research profile: 

I currently work as a post-doctoral researcher performing first principles modelling in an experimental group, Plasma & Materials Processing (PMP) at Eindhoven University of Technology (the Netherlands). My current research activities revolve around the fundamental atomic-level investigation of the surface chemistry underpinning the atomic layer deposition (ALD) of different metals and metal oxides on diverse graphene surfaces. My role at PMP is to perform ab initio modelling of graphene derivatives with diverse chemical functionalities and the ALD precursors adsorbing on them. The latter provides valuable atomistic insights into how to improve the wafer-scale graphene-metal (oxide) integration, the key for enabling graphene-based transistors, catalysts and other applications.

In detail, I employ plane-wave DFT (using VASP and ONETEP) to scrutinize the structures, electronic (band structure, charge analysis, etc.) and mechanical (thermal stability and alike) properties of functionalized graphene analogues. I also compute the minimum-energy pathways to pinpoint the feasible dissociative binding mechanisms of various precursors on these surfaces, whereas I simulate these processes using ab-initio MD. Apart from the graphene systems, I also model the ALD chemistry on other commonly used (non-2D) substrates (e.g. Si, SiO2, Al2O3, Si3N4, HfN, etc.) and metallic substrates (e.g. Co, Cu, Pt etc.). We have published recently a combined DFT-experimental study on Pt ALD on graphene derivatives  (Nanoscale, 2016, DOI: 10.1039/C6NR07483A).

On the other hand, I am a computational (bio-)chemist by training and have obtained my PhD degree from the Max-Planck-Institute for Coal Research (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 (key publications: J. Am. Chem. Soc., 2013, 135 (36), pp 13400–13413 and ACS Catal., 2015, 5, pp 1227–1239).

To this end, I frequently used a wide collection of state-of-the-art computational methods, including quantum mechanics (QM), combined quantum mechanics/molecular mechanics (QM/MM), classical Born-Oppenheimer molecular dynamics (BOMD), nonadiabatic (non-BO) MD simulations, automated ligand docking, and optical spectroscopy in silico. Concerning the latter, I also co-developed a method, which enables the use of internal coordinates within Franck-Condon scheme for computing optical spectra (see J. Chem. Phys., 2013, 139, 234108). I implemented the method Similarly, I frequently compile Python scripts so as to perform systematic calculations, data collection and analysis, whereas I am also experienced with FORTRAN, MATLAB and C++ languages.

For a complete list of my publications: