论文标题
III-V半导体中的反相边界：原子构型，带结构和费米水平
Antiphase boundaries in III-V semiconductors: Atomic configurations, band structures and Fermi levels
论文作者
论文摘要
在这里，我们全面研究了具有不同方向和变化的III-V半导体中不同反相边界的原子结构和电子特性，包括{110}，{100}，{111}，{111}，{112}，{112} and {113}和{113} and，基于第一个原始本质。特别是，我们证明了梯子或锯齿形化学键构型如何导致不同的情况下的半导体结构，变成凹陷的金属带结构或非网状金属带结构。此外，我们证明梯形APB配置比锯齿形APB配置更明显地影响费米能水平。我们最终讨论了这些不同的带结构如何对光子学或能量收集的整体III-V/SI设备的运行产生一些影响。
Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113} ones, based on first-principle calculations. Especially, we demonstrate how the ladder or zigzag chemical bond configuration can lead for the different cases to a gapped semiconducting band structure, to a gapped metallic band structure or to a non-gapped metallic band structure. Besides, we evidence that the ladder APB configurations impact more significantly the Fermi energy levels than the zigzag APB configurations. We finally discuss how these different band structures can have some consequences on the operation of monolithic III-V/Si devices for photonics or energy harvesting.
