Journal
PHYSICAL REVIEW B
Volume 88, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.165301
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Funding
- National Center for Theoretical Sciences
- Taiwan National Science Council [NSC-101-2112-M110-002-MY3]
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]
- NERSC through DOE [DE-AC02-05CH11231]
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Electronic structures, minimum energy configurations, and band topology of strained Bi(111) single bilayers placed on a variety of semiconducting and insulating substrates are investigated using first-principles calculations. A topological phase diagram of a free-standing Bi bilayer is presented to help guide the selection of suitable substrates. The insulating hexagonal-BN is identified as the best candidate substrate material for supporting nontrivial topological insulating phase of Bi bilayer thin films. A planar hexagonal Bi layer is predicted under tensile strain, which we show could be realized on a SiC substrate. The Bi bilayer becomes metallic under the compressive strain induced by Si and Ge substrates.
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