Hydrogen‐Doped c‐BN as a Promising Path to High‐Temperature Superconductivity Above 120 K at Ambient Pressure

Abstract Finding high‐temperature superconductivity in light‐weight element containing compounds at atmosphere pressure is currently a research hotspot but has not been reached yet. Here it is proposed that hard or superhard materials can be promising candidates to possess the desirable high‐temperature superconductivity. By studying the electronic structures and superconducting properties of H and Li doped c ‐BN within the framework of the first‐principles, it is demonstrated that the doped c ‐BN are indeed good superconductors at ambient pressure after undergoing the phase transition from the insulating to metallic behavior, though holding different nature of metallization. Li doped c ‐BN is predicted to exhibit the superconducting transition temperature of ≈58 K, while H doped c ‐BN has stronger electron–phonon interaction and possesses a higher transition temperature of 122 K. These results and findings thus point out a new direction for exploring the ambient‐pressure higher‐temperature superconductivity in hard or superhard materials.