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Abstract
We have investigated the effects of hydrogen on the electronic structure of diamond doped boron and sulfur using cluster model method within the frame of ab initio density functional theory (DFT). The results show that the presence of hydrogen results in a deep donor level with no change of conductivity type in sulfur-doped diamond samples and the formation of the multiple hydrogen–boron complexes may cause a conductivity type transition in the hydrogen-rich boron-doped diamond samples.
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