Generation and Enhancement of Valley Polarization in Monolayer Chromium Dichalcogenides

Enhancement and modulation of valley polarization in Janus CrSSe with internal and external electric fields

“…The DFT-D3 van der Waals correction and Coulomb interaction 49 of U eff = 3.9 eV for Mn 3d orbitals were applied in the CrX 2 /MnO 2 heterostructure calculations. 50 The Berry curvature of monolayer CrSSe was performed by the maximally localized Wannier function method, implemented in the WANNIER90 package. 51 The phonon dispersion spectrum was calculated using PHONOPY software based on density functional perturbation theory with a 3 Â 3 Â 1 supercell.…”