Cubic polytype inclusions in 4H–SiC
Cubic polytype inclusions in 4H–SiC
复制标题
4H-SiC 中的立方多型夹杂物
DOI：
10.1063/1.1534376
复制
发表时间：
2003
影响因子：
3.2
通讯作者：
P. Briddon
中科院分区：
文献类型：
--
作者：
H. Iwata;U. Lindefelt;S. Öberg;P. Briddon
采用从头算超原胞方法（每个超原胞96个原子）研究了4 H-SiC中的多重层错，导致沿六方c方向沿着狭窄的3C多型夹杂物.考虑的相邻堆垛层错的数量是2、3和4。波函数和二维能带，位于带隙中，并与狭窄的夹杂物，可以调和与量子阱深度等于3C-和4 H-SiC之间的导带偏移的平面量子阱模型。我们表明，由于自发极化的电子偶极矩的存在导致量子阱内的束缚波函数的一个明确的不对称性，并与偶极矩的变化所造成的3C类夹杂物帐户的外观非常浅的局域态的价带边缘的扰动。我们还计算了连续层错的层错能。研究发现，堆垛层错...
Multiple stacking faults in 4H–SiC, leading to narrow 3C polytype inclusions along the hexagonal c direction, have been studied using an ab initio supercell approach with 96 atoms per supercell. The number of neighboring stacking faults considered is two, three, and four. The wave functions and the two-dimensional energy bands, located in the band gap and associated with the narrow inclusions, can be reconciled with a planar quantum-well model with quantum-well depth equal to the conduction band offset between 3C– and 4H–SiC. We show that the existence of the electronic dipole moment due to the spontaneous polarization leads to a clear asymmetry of the bound wave functions inside the quantum well, and that the perturbation associated with the change in the dipole moment caused by the 3C–like inclusion accounts for the appearance of very shallow localized states at the valence band edge. We have also calculated the stacking fault energies for successive stacking faults. It is found that the stacking fault ...