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Updated: Mar 27, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Tuning band inversion symmetry of buckled III-Bi sheets by halogenation
R R Q Freitas1, F de Brito Mota, R Rivelino
1Grupo de Física de Superfícies e Materiais, Instituto de Física, Universidade Federal da Bahia, Campus Universitário da Federação, 40170-115 Salvador, Bahia, Brazil. Department of Physics, Chemistry and Biology (IFM), Linköping University, 581 83 Linköping, Sweden.
Abstract:
First-principles calculations are employed to investigate structural, electronic and topological insulating properties of XBi (X = B, Al, Ga, and In) monolayers upon halogenation. It is known that Y-XBi (X = Ga, In, Tl; Y = F, Cl, Br, I) can originate inversion-asymmetric topological insulators with large bulk band gaps. Our results suggest that Y-XBi (X = B, Al; Y = F, Cl, Br, I) may also result in nontrivial topological insulating phases. Despite the lower atomic number of B and Al, the spin-orbit coupling opens a band gap of about 400 meV in Y-XBi (X = B, Al), exhibiting an unusual electronic behavior for practical applications in spintronics. The nature of the bulk band gap and Dirac-cone edge states in their nanoribbons depends on the group-III elements and Y chemical species. They lead to a chemical tunability, giving rise to distinct band inversion symmetries and exhibiting Rashba-type spin splitting in the valence band of these systems. These findings indicate that a large family of Y-XBi sheets can exhibit nontrivial topological characteristics, by a proper tuning, and open a new possibility for viable applications at room temperature.
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