论文标题

高通量$ \ textIt {ab intio} $使用间隔的原子接口设计

High-Throughput $\textit{Ab Initio}$ Design of Atomic Interfaces using InterMatch

论文作者

Gerber, Eli, Torrisi, Steven B., Shabani, Sara, Seewald, Eric, Pack, Jordan, Hoffman, Jennifer E., Dean, Cory R., Pasupathy, Abhay N., Kim, Eun-Ah

论文摘要

形成杂项界面是一种材料设计策略,可以访问天文较大的相位空间。但是,巨大的相空间需要采用最佳接口设计的高通量方法。在这里,我们通过利用单个批量材料的数据库来有效地预测界面的电荷转移,应变和超晶格结构,引入了一个高通量计算框架,以有效地预测界面的电荷转移,应变和超晶格结构。具体而言,算法在晶格矢量,状态的密度以及从材料项目中孤立形式的每种材料的刚度张量中读取。从这些大量特性中,匹配估计界面特性。我们针对实验测量和超级密度功能理论计算基准了电荷转移的相互匹配预测。然后,我们使用间间匹配来预测有前途的界面候选物,用于掺杂过渡金属二分法摩西$ _2 $。最后,我们解释了石墨烯/$α$ -rucl $ _3 $在几微米中超级细胞周期性中10个变化因子的实验观察,通过探索低能超级晶格结构作为扭曲角度使用间距的函数。我们预计我们的开源间级算法会加速并指导不断增长的界面设计工作。此外,可以轻松地通过https://contribs.materialsproject.org/projects/intermatch/轻松访问本文中介绍的间搜索搜索的接口数据库。

Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a high-throughput computational framework, InterMatch, for efficiently predicting charge transfer, strain, and superlattice structure of an interface by leveraging the databases of individual bulk materials. Specifically, the algorithm reads in the lattice vectors, density of states, and the stiffness tensors for each material in their isolated form from the Materials Project. From these bulk properties, InterMatch estimates the interfacial properties. We benchmark InterMatch predictions for the charge transfer against experimental measurements and supercell density-functional theory calculations. We then use InterMatch to predict promising interface candidates for doping transition metal dichalcogenide MoSe$_2$. Finally, we explain experimental observation of factor of 10 variation in the supercell periodicity within a few microns in graphene/$α$-RuCl$_3$ by exploring low energy superlattice structures as a function of twist angle using InterMatch. We anticipate our open-source InterMatch algorithm accelerating and guiding ever-growing interfacial design efforts. Moreover, the interface database resulting from the InterMatch searches presented in this paper can be readily accessed through https://contribs.materialsproject.org/projects/intermatch/ .

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