Journal
NEW JOURNAL OF PHYSICS
Volume 17, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/17/2/025005
Keywords
topological insulator; first-principles calculation; quantum spin Hall effect; bismuth; antimony; SiC
Categories
Funding
- National Center for Theoretical Sciences
- Taiwan Ministry of Science and Technology [MOST-101-2112-M-110-002-MY3, MOST-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]
- DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) [DE-SC0012575]
- Singapore National Research Foundation under NRF [NRF-NRFF2013-03]
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Wediscuss two-dimensional (2D) topological insulators (TIs) based on planar Bi/Sb honeycombs on a SiC(0001) substrate using first-principles computations. The Bi/Sb planar honeycombs on SiC (0001) are shown to support a nontrivial band gap as large as 0.56 eV, which harbors a Dirac cone lying within the band gap. Effects of hydrogen atoms placed on either just one side or on both sides of the planar honeycombs are examined. The hydrogenated honeycombs are found to exhibit topologically protected edge states for zigzag as well as armchair edges, with a wide band gap of 1.03 and 0.41 eV in bismuth and antimony films, respectively. Our findings pave the way for using planar bismuth and antimony honeycombs as potential new 2D-TI platforms for room-temperature applications.
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