Vertically stacked van der Waals heterostructures made of two-dimensional compounds are almost an infinite playground for the fabrication of nano-engineered materials for the most diverse applications. Unfortunately, high-throughput electronic structure theory, which often serves as a guidance for material design, is not practical in this case. In fact, the compositional and structural complexity of van der Waals heterostructures make the number of prototypes to calculate combinatorially large. In this work a method is developed to compute the bandstructure of van der Waals heterostructures with an arbitrary composition and geometry using minimal computational resources. Such scheme is applied to the systematic study of a library of two-dimensional hexagonal XY₂ compounds. The method is based on the density functional theory and on the assumption that the inter-layer electronic interaction is limited to classical electrostatic screening. Our analysis enables us to identify and categorize a large range of van der Waals bilayer heterostructures with electronic band gaps of different nature ranging from 0.1 to 5.5 eV and various types of band line-up.

由二维化合物制成的垂直堆叠的范德华异质结构几乎是制造纳米工程材料用于各种应用的无限场所。不幸的是，在这种情况下，通常用作材料设计指南的高通量电子结构理论是不切实际的。实际上，范德华异质结构的组成和结构复杂性使得组合计算的原型数量很大。在这项工作中，开发了一种方法，可使用最少的计算资源来计算具有任意成分和几何形状的范德华异质结构的能带结构。将该方案应用于二维六边形X Y ₂的库的系统研究。化合物。该方法基于密度泛函理论并假设层间电子相互作用仅限于经典的静电筛选。我们的分析使我们能够识别和分类范德华双层异质结构的大范围，这些异质结构的电子带隙的性质从0.1到5.5 eV不等，并且具有各种类型的能带排列。