Modeling rhenium metallization of a silicon-rich (0Â 0Â 1) 6H-SiC surface

Quantum mechanical CASTEP software calculations were performed using nickel and rhenium atom deposition onto cleaved surfaces (active, hydrogenated, and oxygenated). These calculations were performed without metal atoms and with metal atoms at selected positions (origin, a- and b-axis) in the unit cell. Binding energies for each of the metal atoms (nickel and rhenium) were calculated. Additionally, calculated energy bands with associated density-of-states and partial density-of-states were examined regarding the population of s, p, and d bonding characteristics. Nickel atom deposition onto silicon-rich surfaces tended to bond to the silicon atoms as well as the underlying carbon atoms. However, rhenium atom deposition showed bonding only to the silicon atoms. This was observed experimentally and is reported herein. Experimentally, the rhenium deposition surface is extremely smooth and has only Ohmic characteristics and low resistance.