First-Principles Investigation of Electronic Topology and Symmetry Breaking in PHOTH-Graphene
My Bachelor’s thesis project focuses on the ab initio investigation of the planar 2D carbon allotrope PHOTH-graphene (which features asymmetric 4-5-6-7-8 membered rings).
Key Activities & Methodology:
- Density Functional Theory (DFT) calculations using the hybrid HSE06 functional to determine the accurate electronic ground state and electronic band structures.
- Symmetry Breaking & Topology: Exploring the electronic topological phase transitions and symmetry breaking within the complex structural basis.
- Mechanical & Catalytic Properties: Modeling the mechanical strain coupling and analyzing the Hydrogen Evolution Reaction (HER) under uniaxial deformation to find metal-free catalytic pathways.
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