2DMatPedia, An open computational database of two-dimensional materials from top-down and bottom-up approaches
datasetposted on 30.04.2019, 12:10 by JUN ZHOU, LEI SHEN, MIGUEL DIAS COSTA, Kristin Persson, Shyue Ping Ong, Patrick Huck, YUNHAO LU, XIAOYANG MA, YIMING CHEN, HANMEI TANG, YUANPING FENG
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 exfoliate 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.