Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 55: Poster Topology and Symmetry-protected Materials
O 55.1: Poster
Dienstag, 18. März 2025, 18:00–20:00, P2
Native Bi2Se3 bulk and surface defects calculated from first principles — •Juntao Kong1, Timur Biktagirov2, Uwe Gerstmann3, and Wolf Gero Schmidt4 — 1Warburger Str. 100,33098 Paderborn,Germany — 2Warburger Str. 100,33098 Paderborn,Germany — 3Warburger Str. 100,33098 Paderborn,Germany — 4Warburger Str. 100,33098 Paderborn,Germany
Bi2Se3 attracts great attention presently because it is a strong topological insulator with its surface state consisting of a single Dirac cone at Γ which is protected by timereversal symmetry. Defects in the bulk, such as selenium vacancies, may introduce charge carriers that interfere with these surface states and reduce the ability to isolate surface conduction, which is critical for applications in quantum computing and spintronic devices. Surface defects, on the other hand, may act as active sites for adsorbing gas molecules, enabling changes in electronic properties that can be used for gas sensing. Here, we present a first principles study of native point defects in Bi2Se3. In particular, the formation energies of vacancies, antisites and interstitials [1,2] are investigated in dependence on Fermi level position and preparation conditions.
Keywords: Bi2Se3; defect; surface