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Impurities in 2D Materials Database

posted on 2022-07-13, 08:14 authored by Fabian Felix Bertoldo, Joel DavidssonJoel Davidsson, Kristian Sommer ThygesenKristian Sommer Thygesen, Rickard Armiento

This 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 our related arXiv manuscript: 

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)


Controlling light-matter interactions by quantum designed 2D materials

European Research Council

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Novel Materials Discovery (NOMAD CoE)

Ministry of Education and Science

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VILLUM FONDEN (grant no. 37789)

Swedish eScience Centre (SeRC)

Swedish Research Council (VR) grant no. 2020-05402

SNIC 2.0: Swedish National Infrastructure for Computing

Swedish Research Council

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ORCID for corresponding depositor