Triangular Charge-Density Waves (T-CDW) Stabilize Janus Group-VI Chalcogenide Hydrides

Abstract

Hydrogenation is an effective strategy for enhancing electron--phonon coupling (EPC) and superconductivity in two-dimensional materials. However, excessively strong EPC can also induce lattice instabilities, leading to charge-density-wave (CDW) formation and structural phase transitions. Here, using first-principles calculations, we investigate CDW order in the Janus transition-metal chalcogenide hydrides 1T-WSH and 1T-WSeH. We find that the high-symmetry phases exhibit pronounced phonon softening at the M point, driving a transition to a commensurate $2\times 2$ distorted structure characterized by an emergent triangular charge-density-wave (T-CDW) pattern. Analysis of the electronic structure, susceptibility, and phonon spectrum reveals that the instability is not driven by conventional Fermi-surface nesting but originates from strong momentum-dependent EPC. The T-CDW transition reconstructs the electronic structure and reduces the density of states at the Fermi level, leading to a substantial renormalization of the EPC strength. Consequently, the electron--phonon coupling constants decrease from $\hat{I}»=2.04$ to $1.50$ in 1T-WSH and from $\hat{I}»=3.94$ to $1.06$ in 1T-WSeH, while superconductivity remains robust in CDW phase with predicted transition temperatures of $T_c=12.28$ K and $7.75$ K, respectively. Together with previous results for MoSH and MoSeH, our findings establish a universal mechanism in the 1T-$MCH$ family ($M=\mathrm{Mo},\mathrm{W}$ and $C=\mathrm{S},\mathrm{Se}$), where the primary role of the T-CDW phase is not to eliminate superconductivity but to stabilize the lattice through EPC renormalization. The T-CDW phase therefore acts as an intrinsic self-stabilizing response that relieves excessively strong EPC while preserving phonon-mediated superconductivity.

7 pages, 4 Figures