Intercalation of Au Atoms into SiC(0001)/Buffer Interfaces–A First-Principles Density Functional Theory Study
| Autor: | Karin Larsson, Amir Hossein Bayani |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Graphene General Chemical Engineering Intercalation (chemistry) General Chemistry Energy minimization Molecular physics Article Buffer (optical fiber) law.invention Chemistry law Teoretisk kemi Atom Theoretical chemistry Density functional theory Theoretical Chemistry QD1-999 Layer (electronics) |
| Zdroj: | ACS Omega ACS Omega, Vol 5, Iss 24, Pp 14842-14846 (2020) |
| ISSN: | 2470-1343 |
| DOI: | 10.1021/acsomega.0c01985 |
| Popis: | The process of Au intercalation into a SiC/buffer interface has been theoretically investigated here by using density functional theory (DFT) and the nudged elastic band (NEB) method. Energy barriers were at first calculated (using NEB) for the transfer of an Au atom through a free-standing graphene sheet. The graphene sheet was either of a nondefect character or with a defect in the form of an enlarged hexagonal carbon ring. Defects in the form of single and double vacancies were also considered. Besides giving a qualitative prediction of the relative energy barriers for the corresponding SiC/buffer interfaces, some of the graphene calculations also proved evidence of energy minima close to the graphene sheet. The most stable Au positions within the SiC/buffer interface were, therefore, calculated by performing geometry optimization with Au in the vicinity of the buffer layer. Based on these NEB and DFT calculations, two factors were observed to have a great influence on the Au intercalation process: (i) energy barrier and (ii) preferential bonding of Au to the radical C atoms at the edges of the vacancies. The energy barriers were considerably smaller in the presence of vacancies. However, the Au atoms preferred to bind to the edge atoms of these vacancies when approaching the buffer layer. It can thereby be concluded that the Au intercalation will only occur for a nondefect buffer layer when using high temperature and/or by using high-energy impacts by Au atoms. For this type of Au intercalation, the buffer layer will become completely detached from the SiC surface, forming a single layer of graphene with an intact Dirac point. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|