Ab initio modeling of defect engineering in 2D polymeric fullerene for photocatalysis

• Thesis title in Czech: Ab initio modelování inženýrství defektů v 2D polymerním fullerenu pro fotokatalýzu
• Thesis title in English: Ab initio modeling of defect engineering in 2D polymeric fullerene for photocatalysis
• Academic year of topic announcement: 2024/2025
• Thesis type: Bachelor's thesis
• Thesis language: angličtina
• Department: Department of Physical and Macromolecular Chemistry (31-260)
• Supervisor: Junjie He, Ph.D.
• Author: hidden - assigned and confirmed by the Study Dept.
• Date of registration: 07.01.2025
• Date of assignment: 07.01.2025
• Confirmed by Study dept. on: 07.01.2025
• Study form: full-time

Preliminary scope of work

Establish the defect model
DFT calculations, formation energy with defect engineering
DFT calculation with high-level precision (Hybrid functional and GW) for band structures, band edge, and density of state.
Modelling of photocatalytically active of 2D polymetric, including dynamics, effect of defects, adsorbates on stability, structure and reactivity.
Time-domain ab initio modeling the lifetime of electron-hole separation/recombination with defect engineering