Journal
NEW JOURNAL OF PHYSICS
Volume 16, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/16/11/115008
Keywords
2D topological insulators; topological phase transition; quantum spin hall effect; tin thin films; electronic structures; first-principles calculations
Categories
Funding
- National Center for Theoretical Sciences
- Taiwan National Science Council [NSC-101-2112-M-110-002-MY3, NSC-101-2218-E-110-003-MY3]
- US Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]
- NERSC supercomputing center through DOE [DE-AC02-05CH11231]
- EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) [DE-SC0012575]
- Singapore National Research Foundation [NRF-NRFF2013-03]
- U.S. Department of Energy (DOE) [DE-SC0012575] Funding Source: U.S. Department of Energy (DOE)
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Using thickness-dependent first-principles electronic structure calculations, we predict that hydrogenated ultra-thin films of tin harbor a new class of two-dimensional (2D) topological insulators (TIs). A single bilayer (BL) tin film assumes a 2D-TI phase, but it transforms into a trivial insulator after hydrogenation. In contrast, tin films with 2 and 3 BLs are found to be trivial insulators, but hydrogenation of 2 to 4 BL films results in a non-trivial TI phase. For 1 to 3 BLs, H-passivation converts the films from being metallic to insulating. Moreover, we examined iodine-terminated tin films up to 3 BLs, and found these to be non-trivial, with the films becoming semi-metallic beyond 1 BL. In particular, the large band gap of 340 meV in an iodine-terminated tin BL is not sustained in the iodine-terminated 2 BL and 3 BL tin films.
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