Motif based high-throughput structure prediction of superconducting monolayer titanium boride

Abstract

Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently constructed through our motif based method and theoretically investigated through high-throughput first-principles calculations. The configurations are generated based on motifs of boron triangular/quadrilateral fragments and multicoordinate titanium-centered boron molecular wheels. Besides priviously reported \ce{TiB4} which was discovered by global search method, we predict that high symmetry monolayers \ce{TiB7} (Cmmm) and \ce{TiB9} (P31m) which are octa-coordinate and nona-coordinate titanium boride are thermodynamic stable. The \ce{TiB7} monolayer is a BCS superconductor with the transition temperature $T_c$ up to 8K. The motif based approach is proved to be efficient in searching stable structures with a prior knowledge so that the potentially stable transition metal monolayers can be quickly constructed by using basic cluster motifs. As an efficient way of discovering materials, the method is easily extended to predict other type of materials which have common characteristic pattern in the structure.