Institute of Physics
Topic
First-principles simulations of temperature-dependent electronic structure in semiconductor
PhD. program
Physics of Condensed Matter and Acoustics
Year of admission
2025
Name of the supervisor
RNDr. Kamil Tokár, PhD.
Contact:
Receiving school
Faculty of Mathematics, Physics and Informatics
Annotation
The PhD candidate will focus on the modeling of crystal structures using a modern numeric technique based on the atomic approach and the fundamental principles of quantum mechanics. The primary method for these simulations will be Density Functional Theory (DFT), which allows for the efficient solution of complex quantum mechanical problems of many-electron systems, such as are represented by a real condensed matter. The work will focus on simulations of lattice dynamics- the phonon system, and its interaction with the electronic system. Based on this, it will be possible to predict, within the quasi-harmonic approximation, the region of dynamic stability, thermodynamic properties (e.g., thermal expansion), and the influence of thermal vibrations of the crystal on its electronic properties depending on the thermodynamic temperature and external pressure. The computationally obtained data will be compared with experimental measurements of optical absorption and photoluminescence, respectively, or to interpret real experiments. The considered substances under investigation will be perovskite structures grown in the form of films/nanostructures containing heavy metals (Pb, Cs) and halides (Cl, Br, I), which are suitable as light absorption layers in a new class of photovoltaic cells.