Published January 16, 2025 | Version v1
Dataset Open

Neutral supercells for charged impurities by explicit acceptor/donor compensation - defects in diamond

  • 1. Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Luleå 97187, Sweden
  • 2. Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Uppsala 75237, Sweden

* Contact person

Description

To investigate charged defects in gapped materials by first-principles calculations, they must be charged by either adding/removing electrons or compensating donors/acceptors. The former approach is more common, but it is not without drawbacks. We tested the latter method for a collection of model systems consisting of charge-compensated point defects in diamond (NV/SiV-centers, substitutional nitrogen/phosphorous/oxygen/sulfur donors, and substitutional boron/beryllium acceptors), comparing the geometrical and electronic properties of the compensated defect pairs with those of the individual defects in charged supercells. We find that the charging by explicit donors/acceptors works well and can be advantageous if properly designed, although interpretation of the results can be challenging. In this archive, we share the final optimized geometries of all studied structural models (in CIF format).

Files

File preview

files_description.md

All files

Files (929.9 KiB)

Name Size
md5:171b290a4f190d59874ccefaeb0e3e70
2.0 KiB Preview Download
md5:35f33376f0cf659cc7d4a28785cd4d10
26.5 KiB Download
md5:a887943adda70a40c930f5beee785b9e
26.5 KiB Download
md5:b3ae38725e578b0e25de365bfa1836bf
26.5 KiB Download
md5:ced1e4dd37836c0b5627802ff2020990
26.5 KiB Download
md5:ddc65144a6eff7f933d60636f657bb3b
26.5 KiB Download
md5:2664a7fc748f65378222f68e75359bbc
26.5 KiB Download
md5:473586beac4b6631ca4362f5c89d5c62
26.5 KiB Download
md5:a11363f319872468c0688cf5407e6587
26.5 KiB Download
md5:26249de677718e2b95456658a2c7dcf5
26.5 KiB Download
md5:415073c54eee5ec1380a975e793fae99
26.5 KiB Download
md5:aa80c43372f4deba7122bc154d5ac30c
26.5 KiB Download
md5:aa80c43372f4deba7122bc154d5ac30c
26.5 KiB Download
md5:6dc269ddbeb4d82c1326417575d0ccc4
26.5 KiB Download
md5:6dc269ddbeb4d82c1326417575d0ccc4
26.5 KiB Download
md5:93cb020899fb883e6c3e3232f672006f
26.5 KiB Download
md5:93cb020899fb883e6c3e3232f672006f
26.5 KiB Download
md5:a5d037b7fbcee86fc87f777add46fa0e
26.5 KiB Download
md5:a5d037b7fbcee86fc87f777add46fa0e
26.5 KiB Download
md5:9ea8ec99ede8ccc5a263342fd6970de1
26.5 KiB Download
md5:79d46ec1568442e44546248ebe38e74d
26.5 KiB Download
md5:79d46ec1568442e44546248ebe38e74d
26.5 KiB Download
md5:3482742276514aa32a865d963873a908
26.5 KiB Download
md5:3482742276514aa32a865d963873a908
26.5 KiB Download
md5:853d4c1430a1e65ee956d189f88f3255
26.5 KiB Download
md5:901d10f04b0ea6cdee8000161aadb4e4
26.5 KiB Download
md5:f8adbed6edbeed484e04618b3b74113b
26.5 KiB Download
md5:9de5ac994384333bab9211afc29cf2a7
26.5 KiB Download
md5:fe390bebf349fde6895b604d3379d8fe
26.5 KiB Download
md5:b99a3c57dfc7703810faf427647cda61
26.5 KiB Download
md5:14a1d7d38734e00fe91481cde1683fc7
26.5 KiB Download
md5:4b9c93cd29419f4dead1efff172df066
26.5 KiB Download
md5:f6dfde42b3d7cc78b58fc88e11ed408d
26.5 KiB Download
md5:c57c888155c96ed45643c43620b8582e
26.5 KiB Download
md5:8a617a984da1690a63efac7ee8636cfc
26.5 KiB Download
md5:efcd09460e03f5b8f06cb9a8bd0edeb0
26.5 KiB Download

References

Journal reference (Paper in which the structures are described and analysed)
R. Löfgren, K. V. Sopiha, S. Öberg, and J. A. Larsson, Comp. Mat. Sci. (accepted), doi: 10.1016/j.commatsci.2025.113685