Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure (2311.01656v2)

Abstract: The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains challenging. In parallel, $sp^3$-bonded frameworks comprising lightweight elements (\textit{e.g.}, boron and carbon) have emerged as another avenue for developing ambient-pressure superconductors. However, despite their stability at low pressures, the critical temperature ($T_\text{c}$) values observed in these materials have not yet reached the impressive benchmarks set by hydride-based superconductors. Here we propose a novel design strategy for achieving high-temperature superconductivity at ambient pressure by integrating hydride units into B-C clathrate structures. This approach exploits the beneficial properties of hydrogen, the lightest element, to enhance the superconductivity beyond that of the parent compounds. For instance, our computational predictions indicate that doping SrB$3$C$_3$ with ammonium (NH$_4$) yields a SrNH$_4$B$_6$C$_6$ compound with an estimated $T\text{c}$ of 85 K at ambient pressure -- more than double that of its precursor (31 K). Extensive substitution across the periodic table results in a family of MNHNH$4$B$_6$C$_6$ superconductors that are predicted to be superconducting at ambient pressure. These compounds can potentially be synthesized using high-pressure techniques and then quenched to ambient conditions, with the highest predicted ambient-pressure $T\text{c}$ of 115 K in PbNH$4$B$_6$C$_6$. Our findings present a promising strategy for discovering high-$T\text{c}$ superconductors at ambient pressure, potentially revolutionizing technologies reliant on superconducting materials.