Stability and Electronic Structure of Mixed Dimensional Heterostructures

There has been extensive investigation of low-dimensional materials, such as quantum dots, 2D materials, and nanowires. The reduced dimensionality and van der Waals bonding nature of these materials can lead to unique electronic and transport properties of relevance scientifically and in technological applications. This potential has led to many studies exploring the properties of 2D heterostructures, but mixed dimensional heterostructures, e.g., 1D nanowires sandwiched between 2D layers, are significantly less understood. In this talk, we will present a high throughput computational study of mixed dimensional heterostructures. We classify these systems based on the mixture of dimensions and compute the crystal structures with density functional theory calculations including long-range van der Waals forces. We identify the thermodynamic stability in these systems and the change in crystal structure due to van der Waals forces, then compare these changes within each class of heterostructure. We follow by calculating the electronic band structure of these materials and performing chemical substitution on a subset to identify potential avenues of engineering their properties.