Title of the PhD project: Theoretical Investigations of Light-induced Quantum Dynamics at Low-Dimensional Materials and Hybrid Systems

Research group: Nanomaterials Modeling Group, Charles University Center for Advanced Materials (CUCAM)

PhD project supervisor: Dr. Junjie He (consultant) junjie.he@natur.cuni.cz 

Leader of the research group: Prof. Petr Nachtigall petr.nachtigall@natur.cuni.cz

Web pages of the research group:




Department of Physical and Macromolecular Chemistry



The summary of project:

Low dimensional (D) materials, including 0D metal nanoparticles, 2D zeolites, transition metal dichalcogenides (TMDs), Covalent organic frameworks (COFs), MXenes and transition metal trihalides as well as their hybrid systems, have shown remarkable application potential in heterogeneous catalysis, photocatalysis, optoelectronics, plasmonic chemistry and spintronics. Especially, the photoexcitation of mixed-dimensional hybrid systems (0D + 2D) consisting of metallic nanoparticles and a semiconductor has been extensively investigated in relation to interests in optically functional materials, such as photonic devices, solar cells, and photocatalysis. The localized surface plasmon resonance (LSPR) of metallic nanoparticles plays an important role in the optoelectronic functions of these hybrid systems, which photoabsorption by LSPR largely generates excited electrons that transfer from a metallic nanoparticles to its surrounding materials. However, the electronic structures, optical properties, magnetism and light-matter interactions in these systems are not yet sufficiently understood at the atomistic scale, in particular underlying photoinduced non-equilibrium process regarding the structures, spin and charge dynamics are far from being explored. The aims of this project are to inverstitage the ground and excited properties and unravel the microscopic mechanism of the photoinduced dynamics process in low-dimensional hybrid system. The structures, electronic structure, optical properties, and photoexcited dynamics of low-dimensional hybrid systems will be studied systematically. Methods to be used include DFT, real time TDDFT, GW-Bethe-Salpeter equation, mixed quantum-classical dynamics, and global optimization techniques implemented in e.g. compute engines in VASP, QE, GPAW, Octopus, ELK, BerkeleyGW, PYXAID, DFTB+ and in-house code.


Five relevant publications of the research group:

  1. Roth, W. J., Nachtigall, P., Morris, R.E. and Cejka, J. Two-dimensional zeolites: current status and perspectives. Chem. Rev., 2014, 114(9), 4807-4837.

  2. Hou, D.; Grajciar, L.; Nachtigall, P.; Heard, C. J. Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum, ACS Cat., 2020,  10 (19), 11057-11068.

  3. J. He, T. Frauenheim. Optically driven ultrafast magnetic order transitions in two-dimensional ferrimagnetic MXenes. J. Phys. Chem. Lett. 2020, 11, 15, 6219–6226.

  4. J. He, X. Li, P. Lyu, P. Nachtigall, Near-Room-Temperature Chern Insulator and Dirac Spin Gapless Semiconductor: Nickle Chloride Monolayer, Nanoscale, 2017, 9, 2246-2252;

  5. J. He, P. Lyu, L. Sun, A. Morales-Garcia, P. Nachtigall, Two-dimensional Janus MXenes: High-temperature Spin-polarized Semiconductor with Zero Magnetization. J. Mater. Chem. C, 2016, 4, 6500-6509.

Current research grants of the group: 

  1. Charles University Center for Advanced Materials, supported my Ministry of Education, Youth and Sports of the Czech Republic within “Excellent Research Teams” framework, project No. CZ.02.1.01/0.0/0.0/15_003/0000417.

  2. “ Stability of zeolites under extreme conditions: hot liquid water and steam”, GA ČR 19-21534S (2019-2021)

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