Journal
PHYSICAL REVIEW B
Volume 90, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.085431
Keywords
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Funding
- MOST Project of China [2014CB920903, 2010CB833104, 2011CBA00100]
- National Natural Science Foundation of China [11225418, 51171001, 11174337]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20121101110046, 20130001110002]
- Beijing Institute of Technology [2014CX04028]
- [SUTD-SRG-EPD2013062]
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Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated group-V monolayers. These materials are proposed to be giant-gap quantum spin Hall insulators with record huge bulk band gaps opened by the spin-orbit coupling at the Dirac points, e. g., from 0.74 to 1.08 eV in BiX (X = H, F, Cl, and Br) monolayers. We find that the low-energy Hilbert subspace mainly consists of p(x) and p(y) orbitals from the group-V elements, and the giant first-order effective intrinsic spin-orbit coupling is from the on-site spin-orbit interaction. These features are quite distinct from those of group-IV monolayers such as graphene and silicene. There, the relevant orbital is p(z) and the effective intrinsic spin-orbit coupling is from the next-nearest-neighbor spin-orbit interaction processes. These systems represent the first real 2D honeycomb lattice materials in which the low-energy physics is associated with p(x) and p(y) orbitals. A spinful lattice Hamiltonian with an on-site spin-orbit coupling term is also derived, which could facilitate further investigations of these intriguing topological materials.
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