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Optically active point defects in high quality single crystal diamond
Author(s) -
Goss J. P.,
Briddon P. R.,
Pinto H.,
Jones R.
Publication year - 2010
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201000010
Subject(s) - vacancy defect , crystallographic defect , diamond , materials science , crystal (programming language) , hydrogen , absorption (acoustics) , photochromism , molecular physics , charge (physics) , atomic physics , density functional theory , absorption spectroscopy , chemistry , crystallography , nanotechnology , optics , computational chemistry , physics , organic chemistry , computer science , composite material , programming language , quantum mechanics
We use density functional theory to investigate the optical properties of vacancy di‐nitrogen, vacancy–nitrogen–hydrogen and vacancy di‐hydrogen defects. The first is a common defect found in irradiated natural type IaA diamonds while the second is found in as‐grown CVD diamond. The last has not yet been detected. We find that these defects possess at least two charge states which can lead to photochromic behaviour. In the neutral and negative states, the three defects have optical bands due to internal transitions and two weaker optical absorption bands coming from charge state changes. Thus at least four absorption bands are expected for these defects. Vibrational modes of the hydrogen defects are reported.