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Intercalation of Au Atoms into SiC(0001)/Buffer Interfaces-A First-Principles Density Functional Theory Study.
Amirhossein Bayani1, Karin Larsson1
1Department of Chemistry-Ångström Laboratory, Uppsala University, Uppsala 752 37, Sweden.
ACS Omega
|June 30, 2020
Summary
Gold atom intercalation into silicon carbide (SiC) buffer layers is influenced by defects. Vacancies significantly lower energy barriers but cause gold to bind preferentially to defect edges, hindering intercalation into defective SiC.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- Understanding atom intercalation is crucial for designing advanced materials and electronic devices.
- Silicon carbide (SiC) and graphene interfaces are key components in semiconductor technology.
Purpose of the Study:
- To theoretically investigate the process of gold (Au) atom intercalation into SiC/buffer interfaces.
- To determine the influence of defects on the energy barriers and stability of Au intercalation.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Nudged Elastic Band (NEB) method was used to calculate energy barriers for Au atom transfer.
- Geometry optimization was performed to find stable Au positions within the SiC/buffer interface.
Main Results:
- Energy barriers for Au intercalation were calculated for defect-free and defective graphene sheets (enlarged hexagonal rings, single/double vacancies).
- Vacancies significantly reduced energy barriers but led to preferential Au binding to radical carbon atoms at vacancy edges.
- Stable Au positions were identified near the buffer layer, influenced by defect presence.
Conclusions:
- Defects, particularly vacancies, play a critical role in Au intercalation into SiC/buffer interfaces.
- Intercalation into defective SiC requires high temperatures or high-energy impacts due to preferential Au-defect binding.
- Non-defective buffer layers are more conducive to Au intercalation, leading to detached graphene with an intact Dirac point.
