Table 1 Calculated lattice constants, bond length (between bilayer and decorating atoms), band gap (Eg), SOC gap (Δso) at K(K') point and the formation energy (Ef) for hydrogenation (H) or fluorination (F) of Bi and Sb defined as EF = ED − (EP + EM), where ED, EP and EM are the total energies of decorated bilayer, the pristine bilayer and H2 (or F2), respectively. The band gap is direct (d) for Bi and indirect (i) for Sb as indicated in the superscript. Calculated formation-energy favors fluorination over hydrogenation
From: Quantum anomalous Hall and quantum spin-Hall phases in flattened Bi and Sb bilayers
Lattice (Å) | Bond length (Å) | Eg (eV) | Δso (eV) | Ef (eV) | ||
|---|---|---|---|---|---|---|
Bi | H | 5.50 | 1.83 | 1.00d | 1.25 | 0.24 |
F | 5.32 | 2.11 | 1.02d | 1.14 | −1.28 | |
Sb | H | 5.28 | 1.73 | 0.41i | 0.41 | 0.18 |
F | 5.13 | 1.98 | 0.33i | 0.33 | −1.33 | |
