Route to high-[Formula: see text] superconductivity of [Formula: see text] via strong bonding of boron–carbon compound at high pressure

We have analyzed the compositions of boron–carbon system, in which the [Formula: see text] compound is identified as structural stability at high pressure. The first-principles calculation is used to identify the phase diagram, electronic structure, and superconductivity of [Formula: see text] . Our results have demonstrated that the [Formula: see text] is thermodynamically stable in the diamond-like [Formula: see text] structure at a pressure above 244 GPa, and under temperature also. Feature of chemical bonds between B and C atoms is presented using the electron localization function. The strong chemical bonds in diamond-like [Formula: see text] structure are covalent bonds, and it exhibits the s–p hybridization under the pressure compression. The Fermi surface shape displays the large sheet, indicating that the diamond-like [Formula: see text] phase can achieve a high superconducting transition temperature ([Formula: see text] ). The outstanding property of [Formula: see text] at 250 GPa has manifested very high-[Formula: see text] of superconductivity as 164 K, indicating that the carbon-rich system can induce the high-[Formula: see text] value as well.