Fig. 3: Universal modulation of band-edge energies in target materials by the electrical polarization in h-BN substrate.
From: Universal superlattice potential for 2D materials from twisted interface inside h-BN substrate
a, b Monolayer MoSe2 on a bilayer h-BN substrate. From DFT-calculated band structures, the energies of conduction band minima (CBM) and valence band maxima (VBM) in MoSe2 are examined as functions of rbn (registry between the two parallel BN layers, c.f. inset of a), and rt (stacking registry between MoSe2 and h-BN, c.f. inset of b). The expected modulation by the rbn-dependent electrical polarization in h-BN is seen in a. The magnitude of the modulation, i.e., Emax − Emin, is 193 meV for K and Q valleys, and 202 meV for Γ point. The dependence on rt is not visible in b. The energies of Q and Γ valleys show the same behaviors as the CBM and VBM @ K valleys. c, d and e, f are similar plots for MnPSe3 and BP monolayer, respectively, on the bilayer h-BN substrate. In c, Emax − Emin is 233 meV for CBM and 223 meV for VBM. In e, Emax − Emin is 195 meV for CBM and 207 meV for VBM. See Supplementary Fig. 2 for more details.
