Publication

Atomistic model of the 4H(0001)SiC-SiO2 interface: structural and electronic properties

Alfredo Pasquarello, Fabien Devynck, Feliciano Giustino
2007
Conference Papers

Abstract

Through the sequential use of classical molecular dynamics and first-principles relaxation methods, we generate an abrupt model interface for the 4H(0001)SiC-SiO2 interface showing regular structural parameters without any coordination defect. The valence and conduction band offsets are calculated and found to be in fair agreement with the experimental values. Si-2p core-level shifts are calculated for this model interface and compared with available experimental data.

Official source

https://infoscience.epfl.ch/entities/publication/6a293cd1-3c6a-4e93-b804-140de24ba3a0

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Atomistic model of the 4H(0001)SiC-SiO2 interface: structural and electronic properties

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