Experimental and Computational Determination of Optimal Boron Content in Layered Superconductor Sc₂₀C_8-BC₂₀

It is generally difficult to quantify the amount of light elements in materials because of their low X-ray-scattering power, as this means that they cannot be easily estimated via X-ray analyses. Meanwhile, the recently reported layered superconductor, Sc₂₀C_8-BC₂₀, requires a small amount of boron, which is a light element, for its structural stability. In this context, here, we quantitatively evaluate the optimal x value using both experimental and computational approaches. Using the high-pressure synthesis approach, which can maintain the starting composition even after sintering, we obtain the Sc₂₀(C,B)₈C₂₀ phase by the reaction of the previously reported Sc₁₅C₁₉ and B (Sc₁₅BC₁₉). Our experiments demonstrate that an increase in y values promotes the phase formation of the Sc₂₀(C,B)₈C₂₀ structure; however, there appears to be an upper limit to the nominal y value to form this phase. The maximum critical temperature (T_c = 7.6 K) is found to correspond with the actual x value of x ≈ 5 under the assumption that the sample with the same T_c as the reported value (7.7 K) possesses the optimal x amount. Moreover, we construct the energy convex hull diagram by calculating the formation enthalpy based on first principles. Our computational results indicate that the composition of Sc₂₀C₄B₄C₂₀ (x = 4) is the most thermodynamically stable, which is reasonably consistent with the experimentally obtained value.