This website contains over 7787 density functional theory calculation (315634 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation functional-LDA, PBE and PBEBO (else only PBEBO is used). The PBEBO (or optB88) generally works well for 2D materials. If data shows 'na', it implies the calculation hasn't completed yet. Please learn about the assumptions used during calculations and use the data at your own risk ! NIST Disclaimer
Click A, A+B, A+B+C in the periodic table and then click search. After element(s) selection, click on JVASP-# to get detailed results. To refresh a selection press Refresh button. Example-Click Mo then Te, and then click 'Search',then click JVASP-60.
If you find the website useful in your research work, please cite Choudhary et al., High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
Click here for exfoliation energy based classification
Francesca Tavazza (NIST), Carelyn E. Campbell (NIST), Arunima Singh (NIST), Lidia Carvalho Gomes (NUS), Tao Liang (PSU), Richard G. Hennig (UF), Atsushi Togo (KU), James Warren (NIST), Kristin Persson (LBNL), Kiran Mathew (LBNL).
Please send questions, comments, corrections, additions and suggestions to kamal.choudhary@nist.gov.