File(s) stored somewhere else

Please note: Linked content is NOT stored on Technical University of Denmark and we can't guarantee its availability, quality, security or accept any liability.

Impurities in 2D Materials Database

dataset
posted on 13.07.2022, 08:14 authored by Fabian Felix BertoldoFabian 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:  https://arxiv.org/abs/2207.05353 


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)

Funding

Controlling light-matter interactions by quantum designed 2D materials

European Research Council

Find out more...

SNIC 2.0: Swedish National Infrastructure for Computing

Swedish Research Council

Find out more...

Novel Materials Discovery (NOMAD CoE)

Ministry of Education and Science

Find out more...

VILLUM FONDEN (grant no. 37789)

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

Swedish eScience Centre (SeRC)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)

ORCID for corresponding depositor