论文标题
二维过渡金属二氯酸物的基本特性，结构缺陷和环境稳定性的家族
Family of Two Dimensional Transition Metal Dichlorides Fundamental Properties, Structural Defects, and Environmental Stability
论文作者
论文摘要
不断发现大量新型的二维（2D）材料并将其废弃到数据库中。合并基于机器学习算法和密度功能理论（DFT）的预测的实现使创建了几个包含不可想象数量的2D样本的数据库。该链中的下一步是对发明材料功能的全面研究。在这项工作中，已经筛选出了一个过渡金属二氯化的家族，以系统地研究其结构稳定性，基本特性，结构缺陷和通过基于DFT的计算的环境稳定性。这项工作突出了使用发明材料的潜力并提出了新的2D材料家族的全面表征的重要性。
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed creating several databases containing an unimaginable amount of 2D samples. The next step in this chain, the investigation leads to a comprehensive study of the functionality of the invented materials. In this work, a family of transition metal dichlorides has been screened out for systematical investigation of their structural stability, fundamental properties, structural defects, and environmental stability via DFT based calculations. The work highlights the importance of using the potential of the invented materials and proposes a comprehensive characterization of a new family of 2D materials.
