论文标题
在干净的INAS（111）表面上电子积累层的起源
On the origin of electron accumulation layer at clean InAs(111) surfaces
论文作者
论文摘要
在本文中，我们对INAS（111）表面的电子结构进行了全面的理论分析，并特别注意了接近基本带隙的能量区域。从INAS的散装电子结构开始，使用PBE功能与包括的Hubbard校正和自旋轨道耦合开始，我们为带隙，分裂能量以及有效的电子，轻质和重孔质量提供了适当的值，并具有可用实验结果的完全一致性。根据优化的原子表面，我们恢复了扫描隧道显微镜图像，这些图像提供了可访问的实验数据，因此可以推测AS-和内端INAS（111）表面的电子累积层的形成。此外，这些结果伴随着导带状态的带结构模拟。
In this paper, we provide a comprehensive theoretical analysis of the electronic structure of InAs(111) surfaces with a special attention paid to the energy region close to the fundamental bandgap. Starting from the bulk electronic structure of InAs as calculated using PBE functional with included Hubbard correction and spin-orbit coupling, we deliver proper values for the bandgap, split-off energy, as well as effective electron, light- and heavy-hole masses in full consistency with available experimental results. On the basis of optimized atomic surfaces we recover scanning tunneling microscopy images, which being supplied with accessible experimental data make it possible to speculate on the formation of electron accumulation layer for both As- and In-terminated InAs(111) surfaces. Moreover, these results are accompanied by band structure simulations of conduction band states.
