Active learning across the chemical space of two-dimensional materials.
Speaker: Süleyman Er (DIFFER)
Time: Sept. 20, 2018, 10:00–11:00
Location: Differ, Alexander-zaal
An increasing interest in building new two-dimensional 2D materials has emerged recently. This is due to good control on the growth of both single layers and multi-layers of 2D crystals and the huge flexibility in tailoring the electronic properties through new structural arrangements and modifications. The family of 2D materials already contains insulators, semiconductors, ferroelectrics, and ferromagnetic materials, and is continuously expanding with the newly predicted compounds.
Electronic structure calculations are the main tool in predicting the key properties of the existing and the feasible 2D materials that can be synthesized. In this presentation, I will first explain how we employ density functional theory (DFT) calculations to design completely new 2D lateral heterostructures of transition metal dichalcogenides for future nanoelectronic applications, such as field effect transistors. Next, I will present our ongoing work on using a computational repository of 2D compounds for the deep learning studies of the interesting features, including heat of formation, bandgaps, band edge positions, polarizability, and elastic tensors … etc.