Dielectric discontinuity at structural boundaries in Si
Dielectric discontinuity at structural boundaries in Si
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Si 结构边界处的介电不连续性
DOI：
10.1063/1.2335584
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发表时间：
2006
影响因子：
4
通讯作者：
A. Natori
中科院分区：
文献类型：
--
作者：
J. Nakamura;A. Natori
本文用第一性原理计算方法研究了在有限外电场作用下，α_3C（金刚石）-Si（111）和2 H（纤锌矿）-Si（0001）薄膜的光学介电常数e_∞。在薄膜最内层区域评估的e∞接近其体介电常数附近的值，仅在8个双层厚度下：12.8（3C）和13.4（2 H）。此外，作者还揭示了在3C-Si孪晶界面处的层错附近以及在3C-和2 H-Si异质界面处的e∞的空间变化在这两种情况下都是在界面处突变的。这种e∞变化的局部性源于边界原子的局部排列。
The authors have explored optical dielectric constants, e∞, of ultrathin 3C(diamond)-Si(111) and 2H(wurtzite)-Si(0001) films using first-principles calculations in finite external electric fields. e∞ evaluated at the innermost region of the films approach values near their bulk dielectric constants at a thickness of only eight bilayers: 12.8 (3C) and 13.4 (2H). Furthermore, the authors have revealed that the spatial variation of e∞ near the stacking fault corresponding to the twin boundary for3C-Si and that at the heteroboundary between 3C- and 2H-Si changes abruptly at the boundary for both cases. Such a locality in the variation of e∞ originates from the local atomic arrangement at the boundary.