Enhanced Superconductivity in X4H15 Compounds via Hole-Doping at Ambient Pressure

This study presents a computational investigation of X4H15 compounds (where X represents a metal) as potential superconductors at ambient conditions or under pressure. Through systematic density functional theory calculations and electron–phonon coupling analysis, it is demonstrated that electronic structure engineering via hole doping dramatically enhances the superconducting properties of these materials. While electron-doped compounds with X4 + cations (Ti, Zr, Hf, Th) exhibit modest transition temperatures of 1–9 K, hole-doped systems with X3 + cations (Y, Tb, Dy, Ho, Er, Tm, Lu) show remarkably higher values of ≈50 K at ambient pressure. Superconductivity in hole-doped compounds originates from stronger coupling between electrons and both cation and hydrogen phonon modes. Although pristine X3 +4H15 compounds are thermodynamically unstable, a viable synthesis route via controlled hole doping of the charge-compensated YZr3H15 compound is proposed. The calculations predict that even minimal concentrations of excess Y can induce high-temperature superconductivity while preserving structural integrity. This work reveals how strategic electronic structure modulation can optimize superconducting properties in hydride systems, establishing a promising pathway toward practical high-temperature conventional superconductors at ambient pressure.

Read the whole article by Gao et al. in Advanced Science.