Motif based high-throughput structure prediction of superconducting monolayer titanium boride
Two-dimensional boron structures, due to the diversity of properties, have attracted great attention because of their potential applications in nanoelectronic devices. A series of TiBn (2< n < 13) 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 dimeric/triangular/quadrilateral fragments and multicoordinate titanium-centered boron molecular wheels. Besides previously reported TiB4 and TiB9 which were discovered by global search method, we predict that high symmetry monolayers TiB7 (Cmmm) , which is octa-coordinate titanium boride, is dynamically stable. The TiB7 monolayer is a BCS superconductor with the transition temperature Tc up to 8.3 K. 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.