Kuznetsov, M.V.; Yashina, L.V.; Sánchez-Barriga, J.; Ogorodnikov, I.I.; Vorokh, A.S.; Volykhov, A.A.; Koch, R.J.; Neudachina, V.S.; Tamm, M.E.; Sirotina, A.P.; Varykhalov, A.; Springholz, G.; Bauer, G.; Riley, J.D.; Rader, O.: Atomic structure of Bi2Se3 and Bi2Te3 (111) surfaces probed by photoelectron diffraction and holography. Physical Review B 91 (2015), p. 085402/1-7
10.1103/PhysRevB.91.085402

Abstract:
Understanding how topologically protected surface states behave at surfaces and interfaces requires knowledge of the atomic structure. Whether the (111) surfaces of the prototypical topological insulators Bi2Se3 and Bi2Te3 are Bi or chalcogen terminated is the subject of current controversies. We employ photoelectron diffraction and holography, combining the advantages and avoiding the disadvantages of the contesting techniques previously used. We find bulklike chalcogen termination with a very small surface relaxation (<1%) in agreement with density functional theory simulations. We prove the chalcogen termination for cleaved crystals and epitaxial films which shows the robustness of our conclusions.