Non-equilibrium molecular orbital calculations of Si/SiO<inf>2</inf>interfaces

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Journal Article
Thin Solid Films, 2000, 369 (1), pp. 285 - 288
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A non-equilibrium statistical molecular orbital approach was developed to analyze non-equilibrium configurations in Si/SiO2heterostructures, improvement of which is necessary to realize superior semiconductor devices. The non-equilibrium molecular orbital Monte-Carlo calculation is applied to Si17O22H24to sample non-equilibrium structures. From about 1400 configurations generated, 20 non-equilibrium configurations are found to be of same confirmation. In larger interface segments, the performance of the approach degrades to a level where it is necessary to introduce constraints on the number of atoms permitted to explore non-equilibrium positions.
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