工作流程
范德瓦尔斯力
自旋电子学
计算机科学
微扰理论(量子力学)
纳米技术
透明度(行为)
数码产品
密度泛函理论
材料科学
计算科学
物理
化学
数据库
铁磁性
凝聚态物理
量子力学
分子
物理化学
计算机安全
作者
Sten Haastrup,Mikkel Strange,Mohnish Pandey,Thorsten Deilmann,Per Simmendefeldt Schmidt,N. F. Hinsche,Morten Niklas Gjerding,Daniele Torelli,Poul Scheel Larsen,Anders C. Riis-Jensen,Jakob Gath,Karsten Jacobsen,Jens Jørgen Mortensen,Thomas Olsen,Kristian Sommer Thygesen
出处
期刊:2D materials
[IOP Publishing]
日期:2018-09-07
卷期号:5 (4): 042002-042002
被引量:725
标识
DOI:10.1088/2053-1583/aacfc1
摘要
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the art density functional theory and many-body perturbation theory (G$_0\!$W$\!_0$ and the Bethe-Salpeter Equation for $\sim$200 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures.
科研通智能强力驱动
Strongly Powered by AbleSci AI