High temperature superconductor Na2B2H stabilized by hydrogen intercalation under ambient pressure

Abstract

Hydrogenated metal borides have attracted much attention due to their potential high-temperature superconductivity. Here, we propose a new strategy for hydrogen intercalation tuning the stability and superconductivity of the boron honeycomb sublattice, and predict an unprecedented layered compound Na₂B₂H, which hosts excellent superconductivity. Strikingly, the superconducting transition temperature (T_c) of Na₂B₂H reaches 42 K at ambient pressure. The T_c value can be further increase to 63 K under 5% biaxial tensile strain. The excellent superconductivity originates from the strong electron-phonon coupling between the σ-bonding bands near the Fermi level and the B-B stretching optical E′ modes. The interstitial electron localization and crystal orbitals of the H-intercalated Na ion layer well match the boron honeycomb lattice and act as a chemical template to stabilize the B layer. Furthermore, the introduction of hydrogen tuned the Fermi level, and the coupling vibration of Na and H ions effectively enhanced the dynamic stability of the structure. Na₂B₂H represents a new family of layered high-temperature superconductors, and the strategy of stabilizing the honeycomb boron sublattice via chemical template hosts great potential for application to more layered compounds.