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Identification of the structure of the 3107 cm(-1) H-related defect in diamond
J P Goss1, P R Briddon, V Hill
1School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne, England, NE1 7RU, UK.
Abstract:
A prominent hydrogen-related infrared absorption peak seen in many types of diamonds at 3107 cm(-1) has been the subject of investigation for many years. It is present in natural type-Ia material and can be introduced by heat-treating synthetic or CVD diamond. Based upon the most recent experimental data, it is thought that the defect giving rise to this vibrational mode is vacancy-related and is likely to contain nitrogen. Using first-principles simulations we present a VN3H model for the originating centre that simultaneously satisfies the different experimental observations including the strain response.
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