Table 1 The detailed lattice constants, interlayer distances, formation energies, band edge positions, and band gaps of bilayer BiOX1/BiOX2,where a, D, Ef, EVB, ECB, and Gap are the relaxed lattice parameter, optimized interlayer distance, formation energies, band edge positions of valence band maximum (VBM), band edge positions of conduction band minimum (CBM), and band gaps respectively.
Structure | a (Å) | D (Å) | Ef (eV) | EVB (eV) | ECB (eV) | Gap (eV) |
|---|---|---|---|---|---|---|
BiOCl/BiOCl | 3.885 | 2.179 | −0.38 | −7.77 | −4.36 | 3.41 |
BiOBr/BiOBr | 3.924 | 2.554 | −0.32 | −7.24 | −4.36 | 2.88 |
BiOI/BiOI | 4.000 | 3.012 | −0.32 | −6.25 | −3.90 | 2.35 |
BiOCl/BiOBr | 3.903 | 2.378 | −0.33 | −7.47 | −4.40 | 3.07 |
BiOCl/BiOI | 3.939 | 2.634 | −0.27 | −6.56 | −4.13 | 2.43 |
BiOBr/BiOI | 3.960 | 2.798 | −0.29 | −6.09 | −4.24 | 1.85 |
