Computational investigation of indium gallium zinc oxide (IGZO), with a focus on oxygen vacancies, structural disorder, and their influence on electronic properties.
How does local structural disorder influence oxygen-vacancy formation and electronic structure in crystalline and amorphous IGZO?
- Establish a reproducible computational reference for crystalline IGZO.
- Investigate oxygen-vacancy formation energies and charge states.
- Determine how local In/Ga/Zn coordination affects vacancy energetics and electronic structure.
- Generate and characterise amorphous IGZO structures.
- Compare defect chemistry between crystalline and amorphous IGZO.
- Develop and validate a MACE interatomic potential for larger-scale atomistic sampling.
- Build reproducible workflows using AiiDA, Python, ASE and pymatgen.
- VASP — crystalline reference calculations and electronic structure.
- CP2K — DFT molecular dynamics, amorphisation and amorphous-structure calculations.
- LAMMPS — large-scale molecular dynamics using validated potentials.
- MACE — machine-learning interatomic potential development.
- AiiDA — workflow automation, provenance and reproducibility.
- ASE / pymatgen — structure generation and analysis.
- Python — data processing, statistics and visualisation.
🟡 Research project initiated
- Define initial research direction
- Establish repository structure
- Literature review
- Identify and validate crystalline IGZO structure
- DFT convergence testing
- Pristine crystalline IGZO calculations
- Oxygen-vacancy calculations
- Amorphous IGZO generation
- Amorphous structural analysis
- MACE dataset generation
- MACE training and validation
- Large-scale atomistic sampling
- Defect statistics
igzo-defect-modelling/
├── docs/
├── structures/
├── calculations/
├── mace/
├── notebooks/
├── src/
├── reports/
├── workflows/
├── README.md
├── LICENSE
└── requirements.txt