Fig. 2: Interlayer distance-dependent band structures, density of states (DOS), and charge transfer in the 1T/1H-TaS2 bilayer.
From: Heavy fermions vs doped Mott physics in heterogeneous Ta-dichalcogenide bilayers
a, b Orbital-projected electronic band structure at the interlayer distance dint = 5.8 Å (optimum) and dint = 6.3 Å (stretched), respectively. Gray and blue colors indicate the contribution from 1H and 1T layers, respectively. The blue peak in the DOS at 0.1 eV in (a) corresponds to empty flat bands of the 1T layer. This peak splits with the lower peak being partially filled when the interlayer distance increases to 6.3 Å as shown in (b). The dashed and solid lines represent opposite spin channels in DOS and band structures. c Amount of electrons transferred from 1T to 1H (per \(\sqrt{13}\times \sqrt{13}\) supercell) for a range of dint. The DOS of the 1T-TaS2 layer for each corresponding dint is shown in arbitrary units; the spectra are vertically offset for clarity. Majority and minority spins are drawn in solid and dashed lines, respectively. The system at the ideal optimum interlayer distance dint = 5.8 Å, which was obtained by considering van der Waals corrections, is indicated by black arrows.
