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

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

Devynck, Fabien  
•
Giustino, Feliciano  
•
Pasquarello, Alfredo  
2007
PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors - ICPS 2006
PHYSICS OF SEMICONDUCTORS: 28th International Conference on the Physics of Semiconductors - ICPS 2006

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.

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icps.pdf

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http://purl.org/coar/version/c_ab4af688f83e57aa

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