Project QuMat.1-RU-1.2A in Pillar 1

Theory of topological insulator/X interfaces, interfacial effects on band structure

We will identify heterostructures that enhance the topological gap to > 100 meV to provide more robust edge channels. In a first fundamental investigation we will explore how the bands move with subtle changes in the atomic structure of WTe2. So far, the Te-W-Te A-B-C stapling has given the strongest inversion, but it is not at all clear if that provides the theoretical maximum. Besides this, DFT calculations should resolve the exact atomic structure and strain at the interfaces, and if/how these vary as a function of increasing temperature