Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

In this work, the effects of 20 transition element additions on interfacial adhesion energy and electronic structure Al(111)/6H-SiC(0001) interfaces have been studied by first-principles method. For pristine interfaces, both Si-terminated C-terminated covalent bond characteristics. The interface has higher binding energy, which is mainly due to stronger formed larger charge transfer between C Al. results show that introduction many elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn 4d Tc, Ru, Rh, Pd, Ag, can improve interface. However, for interface, only addition Co energy. Bader analysis shows increase attributed more transfer.