Prediction of superconductivity and charge density wave in monolayer via functionalization with Si-N layer
Phys. Rev. B 113, 094504 – Published 6 March, 2026
DOI: https://doi.org/10.1103/jmys-zkgs
Abstract
Inspired by the successful synthesis of two-dimensional (2D) and [Y. L. Hong et al., Science 369, 670 (2020)], which demonstrates that Si-N layers can act as effective modification layers on 2D materials, we investigate superconductivity and charge density waves (CDWs) of hexagonal boron nitride passivated with a Si-N layer based on first-principles calculations. Our results demonstrate that -BN undergoes a transition from an insulator to a phonon-mediated superconductor with the transition temperature of 14.3 K when it is functionalized with a Si-N layer on one side. The electron-phonon coupling (EPC) of is primarily attributed to the coupling between electrons in N- orbitals and the low-frequency in-plane vibrational modes of Si and N atoms, as well as higher-frequency out-of-plane vibration modes of N and B atoms. By applying biaxial tensile strain, the EPC constant increases from 0.66 to 1.82, resulting in a significantly enhanced of 34.9 K. However, when the biaxial tensile strain reaches , an obvious soft mode emerges in the lowest acoustic branch of phonon curves, indicating the presence of a CDW. The origin of the instabilities is analyzed based on Lindhard electron susceptibility and the phonon linewidths, revealing that the CDW is driven by both Fermi-surface nesting and EPC. Thus, the predicted presents a promising platform for exploring 2D superconductivity and CDWs.