Impurities in 2D Materials Database
Version 3 2022-07-13, 08:14
Version 2 2022-06-24, 12:28
Version 1 2022-05-03, 13:00
dataset
posted on 2022-07-13, 08:14 authored by Fabian Felix Bertoldo, Joel DavidssonJoel Davidsson, Kristian Sommer ThygesenKristian Sommer Thygesen, Rickard ArmientoThis dataset contains DFT relaxed atomic structures and total energies of 2D materials doped with single intrinisic and extrinsic point defects in interstitial and adsorption site positions. The database is stored in the ASE Database format and features additional information via KVPs such as formation energies ('eform'), dopant atom ('dopant'), host formula ('host'), etc.
A detailed description of the data and how it was generated can be found in the related article: https://doi.org/10.1038/s41699-023-00380-6
Version log:
- An updated version of the database with improved convergence was uploaded (24.06.2022)
- Updated funding information (08.07.2022)
- Database hosted on CMR server (12.07.2022)
- Related materials: article DOI added (13.02.2024)
Funding
Controlling light-matter interactions by quantum designed 2D materials
European Research Council
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