Gate field effects on the topological insulator BiSbTeSe2 interface

Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe2 (BSTS) via first principles calculations. Topological surface states are absent for the BSTS interface at its equilibrium separation, but our calculations show that they appear if the inter-slab distance is greater than 6 Å. More importantly, we find that topological interface states can be preserved by inserting two or more layers of hexagonal boron nitride between the two BSTS slabs. Using a first-principles based method that allows us to simulate a back gate, we observe that at low bias the extra charge induced by a gate voltage resides on the surface that is closest to the gate electrode, leaving the interface almost undoped. This explains the origin of the observed insensitivity of transport properties to back voltage at low bias. Our study resolves a few questions raised in experiment, which does not yet offer a clear correlation between microscopic physics and transport data.