期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3078035
关键词
ab initio calculations; aluminium compounds; annealing; density functional theory; elastic moduli; elemental semiconductors; germanium; molecular dynamics method; semiconductor junctions; semiconductor-insulator boundaries; surface reconstruction; zirconium compounds
资金
- Intel [FCRP-MSD-887-011]
The local atomic structural properties of a-Al2O3, a-ZrO2 vacuum/oxide surfaces, and a-Al2O3/Ge(100)(2x1), a-ZrO2/Ge(100)(2x1) oxide/semiconductor interfaces were investigated by density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-Al2O3 and a-ZrO2 bulk samples were generated using a hybrid classical-DFT MD approach. The interfaces were formed by annealing at 700 and 1100 K with subsequent cooling and relaxation. The a-Al2O3 and a-ZrO2 vacuum/oxide interfaces have strong oxygen enrichment. The a-Al2O3/Ge interface demonstrates strong chemical selectivity with interface bonding exclusively through Al-O-Ge bonds. The a-ZrO2/Ge interface has roughly equal number of Zr-O-Ge and O-Zr-Ge bonds. The a-Al2O3/Ge junction creates a much more polar interface, greater deformation in Ge substrate and interface intermixing than a-ZrO2/Ge consistent with experimental measurements. The differences in semiconductor deformation are consistent with the differences in the relative bulk moduli and angular distribution functions of the two oxides.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据