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Dr. Natalia Martsinovich

Natalia Martsinovich

Postdoctoral Fellow

Department of Chemistry,
University of Warwick,
email: n.martsinovich at


I come from Minsk, Belarus, where I graduated in Chemistry from the Belarusian State University. I did my PhD at the University of Sussex with Prof. Malcolm Heggie on DFT modelling of hydrogen defects on silicon. After that I work as a postdoctoral research associate in the group of Prof. Lev Kantorovich at the Department of Physics, King's College London. I modelled scanning probe microscopy (STM and AFM) manipulation of a C60 fullerene molecule on silicon and then moved to modelling molecular self-assembly - the area which I continued worning on at the University of Warwick. Now I am a postdoctoral research fellow in the group of Prof. Alessandro Troisi in Warwick, studying electron transfer in dye-sensitised solar cells using DFT and electron transfer theory.

Link to list of publications

Research Interests

Materials and electron transfer processes in dye-sensitised solar cells


Solar energy is a promising source of renewable energy. However, modern solicon solar cells are very expensive, and obtaining enery from sunlight is still much more expensive than by burning gas. Several types of solar cells are being developed. Solar cells based on organic light-absorbing molecules are attractive because of their low cost, but they not as efficient as silicon competitors. I study dye-sensitized solar cells (DSSC) which use organic or metal-organic dyes to capturesolar light and convert it to electricity in a series of electron transfer processes.

• A dye molecule absorbs solar light. This starts a series of electron transfer processes in the DSSC. First, the photoexcited electron is injected from the dye into titanium dioxide nanoparticles

Titanium dioxide (TiO2) – a good UV light absorber encountered in such real-life objects as sunscreen and white paint – accepts the electron, and the electron then travels to the electrode (anode)

A redox pair (usually iodide/triodide, although more complex and more efficient redox couples are being developed) regenerates the dye to its neutral ground state

• The electron from TiO2 and the anode travels along the circuit to the second electrode (cathode) – we have electric current

The efficiency of solar light conversion to electricity depends on the combined efficiencies of all these electron transfer processes. Theory can make a big contribution in understanding these processes (as we explain in our review [9]). In our research, we focus on two processes - electron injection from dye to TiO2 and electron loss due to recombination from TiO2 to dye.


The rate of electron transfer from the dye to semiconductor (TiO2) can be calculated (see equation on the right) by combining

  • the weight of the dye’s LUMO on the adsorbed (anchoring) group
  • the coupling between the anchoring group and the surface
  • the density of electronic states on the surface at the injection energy (the energy of the dye’s excited state).

To calculate electron injection times, we developed a partitioning approach: instead of the full TiO2-dye calculation, we divide the system into components (surface, interface and dye) calculate the electronic properties of each component and then combine them to obtain electron injection times. This method is fast and accurate. We used this partitioning approach to study the effect of these three factors - dye structure, adsorption and surface structure - on electron injection times.

  • Using this model, we were able to screen many organic dyes and showed how the large weight of the LUMO on the anchoring group is needed for fast injection [11]. We also studied electron injection from metal-organic dye N3, which have a complex adsorption chemistry and provide good efficiency of DSSC.
  • We tested many possible anchoring groups, their adsorption properties and effect on electron injection, and found that phosphonic acid and catechol should be better than the most commonly used carboxylic group.[6,8]
  • We studied different crystallographic surfaces of TiO2 and found that their main effect is to shift the conduction band edge relative to the dye’s excited state energy.[4] This affects the density of states available for injected electron and also will affect the output voltage of the solar cell.


Molecular self-assembly

Molecular self-assembly is a useful tool in nanotechnology and molecular electronics for assembling complex highly ordered nanoscale structures. In particular, hydrogen bonds are among the strongest intermolecular interactions, and they give rise to complex two-dimensional molecular networks on a variety of substrates. To use these structures in molecule-based devices, it is desirable to predict and control the structure of networks formed by molecular building blocks.

We modelled molecular self-assembly using molecular mechanics and classical force fields (MM3 force field and the Tinker code), with the aim to describe the process of formation of ordered self-assembled structures from initial disordered arrangements. We used polycarboxylic acids as a model system and showed that simulations can reproduce the emergence of ordered supramolecular structures, such as those observed in experiments, from initial disordered arrangements. We find that a high coverage of molecules is a necessary requirement for compact ordered supramolecular structures.

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List of publications

Refereed journal papers
  1. Charge Injection Rates in Hybrid Nanosilicon-Polythiophene Bulk Heterojunction Solar Cells
    A. Carvalho, N. Martsinovich, R. Vieira, A. Troisi, J. Phys. Chem. C 117, 110-115 (2013).
  2. Using Orbital Symmetry to Minimize Charge Recombination in Dye Sensitized Solar Cells
    E. Maggio, N. Martsinovich, A. Troisi, Angew. Chem. Int. Ed. 52, 973-975 (2013).
  3. Adsorption and electron injection of the N3 metal-organic dye on the TiO2 rutile (110) surface
    N. Martsinovich, F. Ambrosio, A. Troisi, Phys. Chem. Chem. Phys. 14, 16668-16676 (2012).
  4. How TiO2 crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser
    N. Martsinovich, A. Troisi, Phys. Chem. Chem. Phys., in press, DOI: 10.1039/C2CP42055D (2012).
  5. Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells
    E. Maggio, N. Martsinovich, A. Troisi, J. Chem. Phys. 137, 22A508 (2012).
  6. What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?
    F. Ambrosio, N. Martsinovich, A. Troisi, J. Phys. Chem. Lett. 3, 1531-1535 (2012).
  7. Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations
    E. Maggio, N. Martsinovich, A. Troisi, J. Phys. Chem. C 116, 7638-7649 (2012).
  8. Effect of the Anchoring Group on Electron Injection: Theoretical Study of Phosphonated Dyes for Dye-Sensitized Solar Cells
    F. Ambrosio, N. Martsinovich, A. Troisi, J. Phys. Chem. C 116, 2622-2629 (2012).
  9. Theoretical Studies of Dye-Sensitised Solar Cells: From Electronic Structure to Elementary Processes
    N. Martsinovich, A. Troisi, Energy Environ. Sci. 4, 4473-4495 (2011).
  10. Incorporation Dynamics of Molecular Guests into Two-Dimensional Molecular Host Networks at the Liquid-Solid Interface
    G. Eder, S. Kloft, N. Martsinovich, K. Mahata, M. Schmittel, W. M. Heckl, M. Lackinger, Langmuir 27, 13563-13571 (2011).
  11. High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
    N. Martsinovich, A. Troisi, J. Phys. Chem. C 115, 11781-11792 (2011).
  12. Electronic structure of TiO2 surfaces and effect of molecular adsorbates
    N. Martsinovich, D. R. Jones, A. Troisi, J. Phys. Chem. C 114, 22659–22670 (2010).
  13. Modelling the Self-Assembly of Benzenedicarboxylic Acids Using Monte Carlo and Molecular Dynamics simulations
    N. Martsinovich and A. Troisi, J. Phys. Chem. C 114, 4376 (2010).
  14. Temperature control in molecular dynamic simulations of non-equilibrium processes
    D. Toton, C. D. Lorenz, N. Rompotis, N. Martsinovich, and L. Kantorovich, J. Phys.: Condens. Matter 22, 074205 (2010).
  15. Modelling the manipulation of C60 on the Si(001) surface performed with NC-AFM
    N. Martsinovich and L. Kantorovich, Nanotechnology 20, 135706 (2009).
  16. Theoretical study of melamine super-structures and their interaction with the Au(111) surface
    M. Mura, N. Martsinovich and L. Kantorovich, Nanotechnology 19, 465704 (2008).
  17. A Comparative Theoretical Study of O- and S-containing Hydrogen-Bonded Supramolecular Structures
    N. Martsinovich, and L. Kantorovich, J. Phys. Chem. C 112, 17340 (2008).
  18. Melamine Structures on the Au(111) Surface
    F. Silly, A. Q. Shaw, M. R. Castell, G. A. D. Briggs, M. Mura, N. Martsinovich, and L. Kantorovich, J. Phys. Chem. C 112, 11476 (2008).
  19. Vertical manipulation of a molecule with chemical forces
    N. Martsinovich, L. Kantorovich, Phys. Rev. B 77, 205412 (2008).
  20. Theoretical Modelling of Tip Effects in the Pushing Manipulation of C60 on the Si(001) Surface
    N. Martsinovich, L. Kantorovich, Nanotechnology 19, 235702 (2008).
  21. Pulling the C60 Molecule on the Si(001) Surface with an STM Tip: A Theoretical Study
    N. Martsinovich, L. Kantorovich, Phys. Rev. B 77, 115429 (2008).
  22. Constrained molecular manipulation mediated by attractive and repulsive tip-adsorbate forces
    N. Martsinovich, L. Kantorovich, R.H.J. Fawcett, M.J. Humphry and P.H. Beton, Small 4, 765 (2008).
  23. Manipulation of C60 on the Si(001) surface: Experiment and theory
    N. Martsinovich, C. Hobbs, L. Kantorovich, R.H.J Fawcett, M.J. Humphry, D.L. Keeling, P.H. Beton, Phys. Rev. B 74, 085304 (2006).
  24. Isolation of Two Seven-Membered Ring C58 Fullerene Derivatives: C58F17CF3 and C58F18.
    P. A. Troshin, A. G. Avent, A. D. Darwish, N. Martsinovich, A. K. Abdul-Sada, J. M. Street, and R. Taylor, Science 309, 278-281 (2005).
  25. C-2 Isomers of C84F40 and C84F44 Are Cuboid and Contain Benzenoid and Naphthalenoid Aromatic Patches
    A.D. Darwish, N. Martsinovich, J.M. Street, R. Taylor, Eur. J. Chem. 11, 5377-80 (2005).
  26. Structure and energy of the 90º partial dislocations in Wurtzite-GaN
    G. Savini, M.I. Heggie, C.P. Ewels, N. Martsinovich, R. Jones, A.T. Blumenau, Mater. Sci. Forum 483, 1057-60 (2005).
  27. C-1 C70F38 contains four planar aromatic hexagons; The parallel between fluorination of [60]- and [70]fullerenes
    P.B. Hitchcock, A.G. Avent, N. Martsinovich, P.A. Troshin, R. Taylor, Org. Lett. 7, 1975-78 (2005).
  28. First Principles Modelling of (100) H-Induced Platelets in Silicon
    N. Martsinovich, I. Suárez Martínez, M. I. Heggie, Phys. Stat. Sol. (c) 2, 1771-1780 (2005).
  29. C-2 C70F38 is aromatic, contains three planar hexagons, and has equatorial addends
    P. B. Hitchcock, A. G. Avent, N. Martsinovich, P. A. Troshin, R. Taylor, Chem. Comm. 75-77 (2005).
  30. First Principles Calculations of Hydrogen Aggregation in Silicon
    N. Martsinovich, A.L. Rosa, M.I. Heggie, P.R. Briddon, Defects and Diffusion Forum 230-232, 81-92 (2004).
  31. Novel addition in trifluoromethylation of [70]fullerene
    A. D. Darwish, A. K. Abdul-Sada, A. G. Avent, N. Martsinovich, J. M. Street, R. Taylor, J. Fluorine Chem. 125, 1383-1391 (2004).
  32. Methylation of [76]fullerene and [84]fullerenes; the first oxahomo derivatives of a higher fullerene
    A. D. Darwish, N. Martsinovich and R. Taylor, Org. Biomol. Chem. 2, 1364 (2004).
  33. Linewise kinetic Monte Carlo study of silicon dislocation dynamics
    S. Scarle, C. P. Ewels, M. I. Heggie, N. Martsinovich, Phys. Rev. B 69, 075209 (2004).
  34. Density-functional theory calculations on H defects in Si
    N. Martsinovich, A. L. Rosa, M. I. Heggie, C. P. Ewels, P. R. Briddon, Physica B 340-342, 654-658 (2003).
  35. First Principles Calculations on the Structures of Hydrogen Aggregates in Silicon and Diamond
    N. Martsinovich, M. I. Heggie, C. P. Ewels, J. Phys.: Condens. Matter 15, S2815-S2824 (2003).
  36. Glide dislocations in diamond: first-principle calculations of similarities with and differences from silicon and the effects of hydrogen
    M. I. Heggie, C. P. Ewels, N. Martsinovich, S. Scarle, R. Jones, J. P. Goss, B. Hourahine, P. R. Briddon, J. Phys.: Condens. Matter 14, 12689-12696 (2002).
  37. Kinetic Monte Carlo study of dislocation motion in silicon: soliton model and hydrogen enhanced glide
    S. Scarle, N. Martsinovich, C. P. Ewels, M. I. Heggie, Physica B 308, 493-496 (2001).
  38. Calculation of Pseudorotational Moments of Inertia of Cyclopentane Derivatives Using Molecular Mechanics Method
    V. V. Diky, N. V. Martsinovich, and G. J. Kabo, J. Phys. Chem. A 105, 4969-4973 (2001).

    Refereed conference publications
  39. Theoretical modelling of tip-indiced manipulation of C60 in the Si(001) surface
    N. Martsinovich, L. Kantorovich in Physics, Chemistry and Applications of Nanostructures, Proceedings of the International Conference Nanomeeting 2009, Eds. V. E. Borisenko, S. V. Gaponenko, V. S. Gurin (World Scientific, 2009), pp. 499-503.
    Book chapters
  40. Multi-scale modelling of NC-AFM imaging and controlling atomic diffusion on insulating surfaces
    T. Trevethan, N. Martsinovich, L. Kantorovich, and A. L. Shluger in Non-Contact Atomic Force Microscopy, Vol. 2, series: Nanoscience and Technology, Eds.: S. Morita, F. Giessible and R. Wiesendanger (Springer, 2009), pp. 251-274.
  41. Theory of Adsorption and Manipulation of C60 on the Si(001) Surface
    N. Martsinovich, C. Hobbs, L. Kantorovich, and P. Beton in Fundamentals of Friction and Wear on the Nanoscale, Eds. E. Gnecco, E. Meyer (Springer, 2007), pp. 601-619.

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