Robin Löfgren¹, Kostiantyn Sopiha^2*, Sven Öberg¹, Andreas Larsson^1*

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

* Corresponding authors emails: kostiantyn.sopiha@gmail.com, andreas.1.larsson@ltu.se

DOI10.24435/materialscloud:wg-5h [version v1]

Publication date: Jan 16, 2025

How to cite this record

Robin Löfgren, Kostiantyn Sopiha, Sven Öberg, Andreas Larsson, Neutral supercells for charged impurities by explicit acceptor/donor compensation - defects in diamond, Materials Cloud Archive 2025.12 (2025), https://doi.org/10.24435/materialscloud:wg-5h

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).

Materials Cloud sections using this data

Files

File name	Size	Description
pristine.CIF MD5md5:9de5ac994384333bab9211afc29cf2a7	26.5 KiB	Pristine diamond supercell
B_(1-).CIF MD5md5:35f33376f0cf659cc7d4a28785cd4d10	26.5 KiB	Acceptor-B model (1- charge state)
Be_(1-).CIF MD5md5:ddc65144a6eff7f933d60636f657bb3b	26.5 KiB	Acceptor-Be model (1- charge state)
Be_(2-).CIF MD5md5:2664a7fc748f65378222f68e75359bbc	26.5 KiB	Acceptor-Be model (2- charge state)
N_(1+).CIF MD5md5:26249de677718e2b95456658a2c7dcf5	26.5 KiB	Donor-N model (1+ charge state)
P_(1+).CIF MD5md5:f8adbed6edbeed484e04618b3b74113b	26.5 KiB	Donor-P model (1+ charge state)
O_(1+).CIF MD5md5:853d4c1430a1e65ee956d189f88f3255	26.5 KiB	Donor-O model (1+ charge state)
O_(2+).CIF MD5md5:901d10f04b0ea6cdee8000161aadb4e4	26.5 KiB	Donor-O model (2+ charge state)
S_(1+).CIF MD5md5:fe390bebf349fde6895b604d3379d8fe	26.5 KiB	Donor-S model (1+ charge state)
S_(2+).CIF MD5md5:b99a3c57dfc7703810faf427647cda61	26.5 KiB	Donor-S model (2+ charge state)
NV_(1+).CIF MD5md5:9ea8ec99ede8ccc5a263342fd6970de1	26.5 KiB	NV-center model (1+ charge state)
NV_(1-;A).CIF MD5md5:79d46ec1568442e44546248ebe38e74d	26.5 KiB	NV-center model (1- charge state, point A)
NV_(1-;B).CIF MD5md5:79d46ec1568442e44546248ebe38e74d	26.5 KiB	NV-center model (1- charge state, point B)
NV_(1-;C).CIF MD5md5:3482742276514aa32a865d963873a908	26.5 KiB	NV-center model (1- charge state, point C)
NV_(1-;D).CIF MD5md5:3482742276514aa32a865d963873a908	26.5 KiB	NV-center model (1- charge state, point D)
NV-N_(A).CIF MD5md5:aa80c43372f4deba7122bc154d5ac30c	26.5 KiB	NV-N model (point A)
NV-N_(B).CIF MD5md5:aa80c43372f4deba7122bc154d5ac30c	26.5 KiB	NV-N model (point B)
NV-N_(C).CIF MD5md5:6dc269ddbeb4d82c1326417575d0ccc4	26.5 KiB	NV-N model (point C)
NV-N_(D).CIF MD5md5:6dc269ddbeb4d82c1326417575d0ccc4	26.5 KiB	NV-N model (point D)
NV-P_(A).CIF MD5md5:93cb020899fb883e6c3e3232f672006f	26.5 KiB	NV-P model (point A)
NV-P_(B).CIF MD5md5:93cb020899fb883e6c3e3232f672006f	26.5 KiB	NV-P model (point B)
NV-P_(C).CIF MD5md5:a5d037b7fbcee86fc87f777add46fa0e	26.5 KiB	NV-P model (point C)
NV-P_(D).CIF MD5md5:a5d037b7fbcee86fc87f777add46fa0e	26.5 KiB	NV-P model (point D)
N-B.CIF MD5md5:473586beac4b6631ca4362f5c89d5c62	26.5 KiB	N-B model
NV-B.CIF MD5md5:415073c54eee5ec1380a975e793fae99	26.5 KiB	NV-B model
Be-O_(parallel).CIF MD5md5:b3ae38725e578b0e25de365bfa1836bf	26.5 KiB	Be-O model (parallel-spin configuration)
Be-O_(anti_parallel).CIF MD5md5:a887943adda70a40c930f5beee785b9e	26.5 KiB	Be-O model (anti-parallel-spin configuration)
Be-S.CIF MD5md5:ced1e4dd37836c0b5627802ff2020990	26.5 KiB	Be-S model
N-Be-N.CIF MD5md5:a11363f319872468c0688cf5407e6587	26.5 KiB	N-Be-N model
SiV_(1-;PBE_initial).CIF MD5md5:efcd09460e03f5b8f06cb9a8bd0edeb0	26.5 KiB	SiV-center model (1- charge state, initial PBE-relaxed geometry)
SiV_(1-;HSE06).CIF MD5md5:c57c888155c96ed45643c43620b8582e	26.5 KiB	SiV-center model (1- charge state, HSE06-relaxed geometry)
SiV_(1-;PBE_after_HSE06).CIF MD5md5:8a617a984da1690a63efac7ee8636cfc	26.5 KiB	SiV-center model (1- charge state, PBE-relaxed geometry after HSE06 optimization)
SiV-N_(PBE_initial).CIF MD5md5:f6dfde42b3d7cc78b58fc88e11ed408d	26.5 KiB	SiV-N model (initial PBE-relaxed geometry)
SiV-N_(HSE06).CIF MD5md5:14a1d7d38734e00fe91481cde1683fc7	26.5 KiB	SiV-N model (HSE06-relaxed geometry)
SiV-N_(PBE_after_HSE06).CIF MD5md5:4b9c93cd29419f4dead1efff172df066	26.5 KiB	SiV-N model (PBE-relaxed geometry after HSE06 optimization)

License

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External references

Keywords

Compensating defect NV-center SiV-center Jellium counter-charge