Abstract
The structural and electronic properties of interfaces between β-SiC and III–V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si–V and C–III (model A) for BN, AlN, AlP, AlAs, GaN, GaP, GaAs, InN, InP, InAs, and InSb, and Si–III and C–V (model B) for BP, BAs, BSb, AlSb, and GaSb. The relationship between the formation energy difference and lattice constant difference, as well as the charge distribution, for these two models is found. The origin of bonding configurations can be explained in terms of the ionicity of III–V semiconductors, electrostatic effect, charge distribution, and band-structure component.
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