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Generation of Amorphous SiO2/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation

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Title: Generation of Amorphous SiO2/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation
Authors: Miyashita, Atsumi, Ohnuma, Toshiharu, Iwasawa, Misako, Tsuchida, Hidekazu, Yoshikawa, Masahito
Source: Materials Science Forum; September 2007, Vol. 556 Issue: 1 p521-524, 4p
Abstract: The performance of SiC MOSFET devices to date is below theoretically expected performance levels. This is widely considered to be attributed to defect at the SiO2/SiC interface that degrade the electrical performance of the device. To analyze the relationship between defect structures near the interface and electrical performances, advanced computer simulations were performed. A slab model using 444 atoms for an amorphous oxide layer on a 4H-SiC (0001) substrate was made by using first-principles molecular dynamic simulation code optimized for the Earth-Simulator. Simulated heating and rapid quenching was performed for the slab model in order to obtain a more realistic structure and electronic geometry of a-SiO2/4H-SiC interface. The heating temperature, the heating time and the speed of rapid quenching were 4000 K, 3.0 ps and -1000 K/ps, respectively. The interatomic distance and the bond angles of SiO2 layers after the calculation are agree well with the most probable values of bulk a-SiO2 layers, and no coordination defects were observed in the neighborhood of SiC substrate.
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  Group: Ti
  Data: Generation of Amorphous SiO<subscript>2</subscript>/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation
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  Data: <searchLink fieldCode="AR" term="%22Miyashita%2C+Atsumi%22">Miyashita, Atsumi</searchLink><br /><searchLink fieldCode="AR" term="%22Ohnuma%2C+Toshiharu%22">Ohnuma, Toshiharu</searchLink><br /><searchLink fieldCode="AR" term="%22Iwasawa%2C+Misako%22">Iwasawa, Misako</searchLink><br /><searchLink fieldCode="AR" term="%22Tsuchida%2C+Hidekazu%22">Tsuchida, Hidekazu</searchLink><br /><searchLink fieldCode="AR" term="%22Yoshikawa%2C+Masahito%22">Yoshikawa, Masahito</searchLink>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: Materials Science Forum; September 2007, Vol. 556 Issue: 1 p521-524, 4p
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The performance of SiC MOSFET devices to date is below theoretically expected performance levels. This is widely considered to be attributed to defect at the SiO2/SiC interface that degrade the electrical performance of the device. To analyze the relationship between defect structures near the interface and electrical performances, advanced computer simulations were performed. A slab model using 444 atoms for an amorphous oxide layer on a 4H-SiC (0001) substrate was made by using first-principles molecular dynamic simulation code optimized for the Earth-Simulator. Simulated heating and rapid quenching was performed for the slab model in order to obtain a more realistic structure and electronic geometry of a-SiO2/4H-SiC interface. The heating temperature, the heating time and the speed of rapid quenching were 4000 K, 3.0 ps and -1000 K/ps, respectively. The interatomic distance and the bond angles of SiO2 layers after the calculation are agree well with the most probable values of bulk a-SiO2 layers, and no coordination defects were observed in the neighborhood of SiC substrate.
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        Text: English
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              Text: September 2007
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