Počítačové simulace atomárních procesů na površích pevných látek

Školitel: Doc. RNDr. Pavel Kocán, Ph.D.
Stav práce: volná

Anotace:

Kinetic Monte Carlo (KMC) simulations represent powerful and effective tool for investigation of diffusion-driven atomic or molecular processes on solid surfaces. In past we have applied this technique for example on growth of molecular superstructures [1-3] or pulsed-layer deposition of advanced materials [4]. The art is in simplifying complex real situations to a minimal model still able to describe crucial physical phenomena. Next step is the implementation of the model in efficient computer algorithm.

The applicant will master the technique of KMC simulations and apply it to ongoing experimental research at our department. The simulations will help to identify important processes and mechanisms during growth of nanostructures and provide crucial parameters such as interaction and activation energies. As supplemental tool, simplified pair-potential based molecular dynamics simulations will be used.

The applicant will be motivated to spend 6+months abroad with one of our collaborators.

Left - simulations of PLD growth of perovskite layers [4]. Right - KMC simulations of self-assembly of phthalocyanine molecules [1]

Literature

[1] Rozbořil, F. et al, Phys. Rev.E 2019, 99 (3).
[2] Matvija, P. et al, J. Phys. Chem. Lett. 2017, 8 (17), 4268–4272.
[3] Kocán, P. et al., Phys. Chem. Chem. Phys. 2019, 21 (18), 9504–9511.
[4] Gabriel, V. et al, Phys. Rev. E 2020, 102 (6), 063305.