Modulation of superconductivity and superhardness in XB4C4 (X=Be,B,Al,Si,P, and Ti) borocarbides at ambient pressure

Abstract

Diamond and its doped materials have garnered widespread attention for their potential applications in superconductivity and superhardness. Here we introduce a class of heavily boron-doped diamond, XB4C4 (X=Be,B,Al,Si,P,Ti), stabilized by cation compensation. Using density functional theory, we perform high-throughput screening on 67 compounds and identify 6 that are dynamically and mechanically stable at ambient pressure. These materials offer a wide range of tunable properties through the substitution of guest atoms X in XB4C4: regulating the Fermi level and electronic density of states to achieve high-temperature superconductors, and altering covalent bond lengths and strengths to obtain superhard materials. Among them, BeB4C4 hosts a superconducting critical temperature (Tc) of 83 K, with an optimal Van Hove singularity, while B5C4 and SiB4C4 exhibits a hardness of ∼44 GPa. The current research findings establish stable heavy boron-doped diamonds with remarkable properties, paving the way for achieving high-temperature superconductivity and superhard performance at ambient pressure.

Source-reported materials — not catalogue approval

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