Recent progress of the computational 2D materials database (C2DB)
Recent progress of the computational 2D materials database (C2DB)
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DOI：
10.1088/2053-1583/ac1059
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发表时间：
2021-10-01
期刊：
影响因子：
5.5
通讯作者：
Thygesen, Kristian Sommer
中科院分区：
文献类型：
--
作者：
Gjerding, Morten Niklas;Taghizadeh, Alireza;Thygesen, Kristian Sommer
计算2D材料数据库（C2 DB）是一个高度策划的开放式数据库，组织了4000多种原子薄二维（2D）材料的大量计算属性。在这里，我们报告了自2018年首次发布以来添加到数据库中的新材料和性能。这组新材料包括数百个单层剥离实验已知的层状体材料，（同质）双层在各种堆叠配置，半导体单层的原生点缺陷，和硫族元素/卤素Janus单层。新的性质包括剥离能、Bader电荷、自发极化、玻恩电荷、红外极化率、压电张量、能带拓扑不变量、交换耦合、拉曼光谱和二次谐波产生光谱。我们还描述了所采用的材料分类方案的改进，用于属性评估的计算方法的升级，以及数据文档和出处的显着增强。最后，我们探讨了基于高斯过程的回归的性能，用于有效预测机械和电子材料的性能。开放获取、详细的文档和极其丰富的材料属性数据集的结合使C2 DB成为一种独特的资源，将推动原子薄材料科学的发展。
The Computational 2D Materials Database (C2DB) is a highly curated open database organising a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first release in 2018. The set of new materials comprise several hundred monolayers exfoliated from experimentally known layered bulk materials, (homo)bilayers in various stacking configurations, native point defects in semiconducting monolayers, and chalcogen/halogen Janus monolayers. The new properties include exfoliation energies, Bader charges, spontaneous polarisations, Born charges, infrared polarisabilities, piezoelectric tensors, band topology invariants, exchange couplings, Raman spectra and second harmonic generation spectra. We also describe refinements of the employed material classification schemes, upgrades of the computational methodologies used for property evaluations, as well as significant enhancements of the data documentation and provenance. Finally, we explore the performance of Gaussian process-based regression for efficient prediction of mechanical and electronic materials properties. The combination of open access, detailed documentation, and extremely rich materials property data sets make the C2DB a unique resource that will advance the science of atomically thin materials.