Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces

被引:61
作者
Bongiorno, A [1 ]
Pasquarello, A [1 ]
机构
[1] Ecole Polytech Fed Lausanne, Inst Rech Numer Phys Mat, IRRMA, PPH Ecublens, CH-1015 Lausanne, Switzerland
关键词
D O I
10.1103/PhysRevB.62.R16326
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using a first-principles approach, we assess the validity of a picture for the energetics at Si-SiO2 interfaces based on bond energies complemented with penalty energies for silicon atoms in intermediate oxidation states. By total-energy calculations on cluster models, we demonstrate that such penalty energies only depend on the composition of the first-neighbor shell of the silicon atoms and can thus be taken as additive contributions to the total energy. Considering oxygen incorporation processes in Si-SiO2 interface models, we show that variations in the interface energy result from suboxide and strain contributions of comparable magnitude. Hence, simplified schemes for the energetics at Si-SiO2 interfaces should account for both contributions with similar accuracy.
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收藏
页码:16326 / 16329
页数:4
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