Skip to main content
. 2021 Dec 15;12:7287. doi: 10.1038/s41467-021-27585-x

Fig. 5. Calculated electron–phonon coupling.

Fig. 5

a, b Calculated Huang–Rhys factors S for unoccupied (a) and occupied (b) defect state for different phonons of frequency ℏω. Filled (open) circles represent 1ML (2ML). The values are calculated at the Γ point in 5 × 5, 6 × 6, and 7 × 7 supercells (shown all together). The Γ point of these different unit cells effectively samples TMD modes with different wavevectors, which leads to convergence challenges for the low-energy resonant modes involving the defect at 5 meV. The two local modes at 22 and 75 meV are converged for supercells larger than 5 × 5. c–e Side projections of (c) the resonant mode at 5 meV (flexural mode, red circle in (b)) and the dominant local vibrational modes at 22 meV (breathing mode, purple circles in (a) and (b)) (d) and 75 meV (carbon out-of-plane oscillation, green circle in (b)) (e). The experimental lattice parameter is used for all calculations. For 1ML (2ML), PBE (LDA) exchange-correlation functional is used.