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

Journal Article · · Scientific Data
ORCiD logo [1]; ORCiD logo [1];  [2];  [3];  [4];  [5];  [6];  [1];  [4];  [4]; ORCiD logo [2]
  1. National University of Singapore (Singapore)
  2. National University of Singapore (Singapore). Centre for Advanced Two-dimensional Materials
  3. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Univ. of California, San Diego, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  6. Zhejiang University, Hangzhou (China). State Key Laboratory of Silicon Materials

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 artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Singapore Ministry of Education
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1630611
Journal Information:
Scientific Data, Vol. 6, Issue 1; ISSN 2052-4463
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 174 works
Citation information provided by
Web of Science

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Figures / Tables (7)