A3B6层状晶体\b{eta} -多型价带阶跃的第一性原理计算
First principles calculation of the valence band offsets for \b{eta}- polytype of A3B6 layered crystals
摘要：
基于密度泛函理论，从第一性原理出发，研究了\b{eta}型A3 B6层状化合物的价带偏移随晶体厚度的变化.为了模拟给定厚度的结构，使用周期性板模型。由几层组成的两个相邻的晶体板被两层宽度的真空区域分开。结果表明，当晶体厚度大于12层时，光阈值几乎与晶体厚度无关。
英文摘要：
The valence band offsets (VBO) for the \b{eta}-type A3B6 layered compounds depending on the thickness of the crystals have been investigated from the first principles, based on the density functional theory. To simulate the structure of a given thickness the periodic slab model was used. Two adjacent crystal slabs consisting of several layers were separated by a vacuum region of two-layer width. It is shown that at the crystal thickness more than 12 layers, photothreshold practically becomes independent on the thickness of the crystal.
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