Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe${}_2$

Abstract

We investigate the charge density wave (CDW) instability in single and double layers, as well as in the bulk 2H-NbSe${}_2$. We demonstrate that the density functional theory correctly describes the metallic CDW state in the bulk 2H-NbSe${}_2$. We predict that both mono- and bilayer NbSe${}_2$ undergo a CDW instability. However, while in the bulk the instability occurs at a momentum ${\mathbf{q}}_{CDW}\approx 2/3\mathbf{\Gamma M}$, in free-standing layers it occurs at ${\mathbf{q}}_{CDW}\approx 1/2\mathbf{\Gamma M}$. Furthermore, while in the bulk the CDW leads to a metallic state, in a monolayer the ground state becomes semimetallic, in agreement with recent experimental data. We elucidate the key role that an enhancement of the electron-phonon matrix element at $\mathbf{q}\approx {\mathbf{q}}_{CDW}$ plays in forming the CDW ground state.

4 pages 5 figures

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two Dimensional Atomic Crystals
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Fermi surface nesting in several transition metal dichalcogenides

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