Suppression of charge-density wave and superconductivity in a lithiated NbSe$_2$ monolayer

TL;DR

This study uses ab initio methods to analyze how lithiation affects charge density wave order and superconductivity in NbSe₂ monolayers, revealing suppression of CDW and a reduction in superconducting transition temperature.

Contribution

It provides new insights into how lithiation modifies electronic and phononic properties, suppressing CDW and altering superconductivity in NbSe₂ monolayers.

Findings

Lithiated NbSe₂ shows suppressed CDW order due to atomic reconstruction.

Superconducting transition temperature decreases from 8 K to 4 K upon lithiation.

Anisotropic superconducting gap observed on the Fermi surface.

Abstract

We present an \textit{ab initio} investigation of the long-range charge density wave (CDW) order and superconducting properties of the pristine and lithiated NbSe$_2$ monolayer. Stable CDW structures are obtained through atomic reconstruction driven by soft-mode distortions and lithiation, respectively, lead to significant electronic modifications that suppress the CDW order. This suppression is attributed to anisotropic atomic distortions, along with a reduction in the electronic density of states at the Fermi level. As a result, the electron--phonon coupling strength is suppressed, particularly in the lithiated structure, due to reduced contributions from low-frequency phonons, primarily associated with in-plane Nb vibrations. Finally, we observe a sizable anisotropy in the superconducting gap on the Fermi surface, with a superconducting transition temperature of approximately 8~K in the distorted, and 4~K in the lithiated, CDW NbSe$_2$ monolayer.