Intercalation of Au Atoms into SiC(0001)/Buffer Interfaces-A First-Principles Density Functional Theory Study.

ABSTRACT: 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, c

SUBMITTER: Bayani A 

PROVIDER: S-EPMC7315569 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature