2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

Title2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches
Publication TypeJournal Article
Year of Publication2019
AuthorsJun Zhou, Lei Shen, Miguel Dias Costa, Kristin A Persson, Shyue Ping Ong, Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, Yuan Ping Feng
JournalScientific Data
Volume6
Issue1
Date PublishedJan-12-2019
Abstract

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artifcial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data 

DOI10.1038/s41597-019-0097-3
Short TitleSci Data
Refereed DesignationRefereed