Electrogeometric mechanism governing stability and superconductivity in metal-intercalated boron-nitrogen compounds

Abstract

Intercalated compounds offer a versatile platform for high-temperature superconductivity, as exemplified by sodium-intercalated graphite (NaC8) with a transition temperature (Tc) above 28 K. However, the microscopic origins of their structural robustness and superconducting behavior remain elusive. Here we establish a unified framework integrating stacking geometry, intercalated-cation chemistry, bonding topology, and pressure tuning to uncover the mechanisms governing stability and superconductivity. Through extensive first-principles investigations of 36 designed B-N compounds intercalated with s-, p-, and early d-block cations, we propose an electrogeometric stabilization mechanism in which structural robustness arises from the cooperative balance between optimal charge donation filling bonding σ states and geometric compatibility with the interlayer spacing. This balance enhances lattice rigidity and regulates electron-phonon coupling and band dispersion, thereby governing the superconducting behavior. Notably, the R−3m phase of NaB2N2 exhibits a predicted Tc of ∼40.6K; evolutionary searches further indicate its feasible synthesis. These findings establish fundamental design principles for realizing high-Tc superconductivity in intercalated materials.

Source-reported materials — not catalogue approval

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