作者:
F Devynck，F Giustino，A Pasquarello
关键词:
SiC-SiO2 interface ；abrupt interface model
摘要:
Through the sequential use of classical molecular dynamics and first-principles relaxation methods, we generate an abrupt model interface for the 4H(0001)SiC-SiO 2 interface showing regular structural parameters without any coordination defect. The bond density reduction at the interface is achieved through the use of two interfacial structural units which connect the disordered oxide to the abrupt crystalline substrate. The present model demonstrates that the sole topological constraints at SiC substrates do not preclude the occurrence of oxides of similar quality as compared to those found on Si substrates.
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