Epitaxial Growth of a material on a substrate
Aim
To understand the epitaxial growth of Au on MoS2. Especially why is the predominant experimentally observed orientation {111} and not one of the other two possible orientations? Follow this with a similar calculation for growth of another phosphide on graphene.
Introduction
- Epitaxy means the growth of a single crystal film on top of a crystalline substrate.
- For most thin film applications (hard and soft coatings, optical coatings, protective coatings) it is of little importance.
- However, for semiconductor thin film technology it is crucial.
Heteroepitaxy
- Trying to grow a layer of a different material on top of a substrate leads to unmatched lattice parameters.
- This will cause strained or relaxed growth and can lead to interfacial defects.
- Such deviations from normal would lead to changes in the electronic, optic, thermal and mechanical properties of the films.
Plan of action:
Use DFT to simulate growth of gold on dichalcogenides
Stages of DFT calculation
-
Modelling of structure interface using Virtual Nanolab followed by relaxation and scf of the structure in VASP.
- Electronic structure for Au on MoS2.
- PBE
- PBE sol
- Meta-GGA
- Data visualization by p4vasp or GNU plot
- Parameter Calculations