Revealing the adhesion, stability, and electronic structure of SiC/M (M=Au, Pt) interface: A first-principles study

The interface bonding and electronic properties between SiC and metal are the key factors affecting the physical transport phenomena of metal-semiconductor field-effect transistors (MESFETs). The work of adhesion, interface energy and electronic structure of SiC/M (M = Au, Pt) interface are explored by first-principles method. Forty possible interface models were constructed for different surfaces and stacking positions, and the four most stable interfaces were screened based on the work of adhesion and interface energy. Moreover, the interfacial bonding behavior and strength of SiC/M were quantitatively and qualitatively described through partial density of states (PDOS), crystal orbital Hamilton population curves (COHP), and charge density distribution (CDD). The PDOS demonstrated covalent bond characteristics between M − Si and M − C, which are primarily bonded by M-d and Si-p or C-p orbital hybridization. Further, the COHP and CDD analyses clearly manifested that the Pt–C bond at the interface exhibits more pronounced electron aggregation and greater bonding strength than the Au–C bond. This study offers a comprehensive understanding of the interfacial bonding strength between SiC and Au or Pt and demonstrate that SiC/Pt contact is the more favorable option for electronic device materials.