Three-dimensional Models of Topological Insulator Films: Dirac Cone Engineering and Spin Texture Robustness

We have designed three-dimensional models of topological insulator thin films, showing a tunability of the odd number of Dirac cones on opposite surfaces driven by the atomic-scale geometry at the boundaries. This enables creation of a single Dirac cone at the $Γ$-point as well as possible suppression of quantum tunneling between Dirac states at opposite surfaces (and gap formation), when opposite surfaces are geometrically differentiated. The spin texture of surface states was found to change from a spin-momentum-locking symmetry to a progressive loss in surface spin polarization upon the introduction of bulk disorder, related to the penetration of boundary states inside the bulk. These findings illustrate the richness of the Dirac physics emerging in thin films of topological insulators and may prove utile for engineering Dirac cones and for quantifying bulk disorder in materials with ultraclean surfaces.