论文标题
基于主题的高通量结构预测超导单层钛
Motif based high-throughput structure prediction of superconducting monolayer titanium boride
论文作者
论文摘要
由于特性的多样性，二维硼结构由于其在纳米电子设备中的潜在应用而引起了人们的关注。一系列\ ce {tib_x}（$ 4 \ leq x \ leq 11 $）单层是通过基于基序的方法有效构建的，理论上通过高通量的第一原理计算进行了研究。该构型是基于硼三角/四边形碎片和以钛为中心的钛分子轮的基序产生的。除了通过全球搜索方法发现的\ ce {tib4}的自由报道，我们预测高对称性单层\ ce {tib7}（tib7}（cmmm）和\ ce {tib9}（p31m），它们是八角型和非坐标型硫化钛是热稳定的稳定。 \ ce {tib7}单层是BCS超导体，过渡温度$ t_c $最高为8K。事实证明，基于基序的方法在搜索具有先验知识的稳定结构方面是有效的，因此可以使用基本的群集基序快速构建潜在稳定的过渡金属单层。作为发现材料的有效方法，该方法很容易扩展，以预测结构中具有共同特征模式的其他类型的材料。
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.
