Interlayer-coupling-driven stabilization and superconductivity in bilayer CoTe$_2$

TL;DR

This study reveals that interlayer coupling stabilizes bilayer CoTe$_2$ and induces phonon-mediated superconductivity at around 4.7 K, highlighting the role of interlayer interactions in tuning quantum phases in layered materials.

Contribution

First-principles calculations demonstrate how interlayer coupling stabilizes bilayer CoTe$_2$ and enables superconductivity, elucidating the underlying mechanisms involving charge redistribution and electron-phonon interactions.

Findings

Bilayer CoTe$_2$ is stabilized by interlayer coupling.

Superconductivity with $T_c$ of about 4.7 K is predicted in bilayer CoTe$_2$.

Spin-orbit coupling suppresses superconductivity in bilayer CoTe$_2$.

Abstract

Interlayer coupling plays a critical role in van der Waals materials by governing lattice stability and emergent quantum phases, yet its impact on few-layer hexagonal CoTe$_2$ remains unclear. Here, using first-principles calculations, we systematically investigate monolayer and bilayer CoTe$_2$ with an emphasis on their electronic structures, lattice dynamics, and electron-phonon coupling, and elucidate the underlying mechanisms driven by interlayer interactions. Our results show that monolayer CoTe$_2$ exhibits pronounced dynamical instability at low temperatures, whereas interlayer coupling stabilizes the bilayer crystal structure and gives rise to phonon-mediated superconductivity with a predicted critical temperature of about $4.7$~K. The stabilization and superconductivity in bilayer CoTe$_2$ are primarily attributed to interlayer-coupling-induced Te-$p_z$ charge redistribution and the associated modification of the Fermi surface and electron-phonon coupling. Finally, we discuss how spin-orbit coupling in bilayer CoTe$_2$ weakens the EPC and suppresses superconductivity. Our work clarifies how interlayer coupling can jointly tune structural stability and superconductivity in few-layer CoTe$_2$, providing insights for engineering quantum phases in layered transition-metal dichalcogenides.