Abstract
Abstract The electronic properties of the impurities Be, Mg and the hydrogen complexes Be–H, Mg–H in diamond have been investigated by first-principle calculations. It is found that the interstitial Be- or Mg- doped diamond are of n-type metal conductivity character. Even at low impurity concentration the doped diamond also appears n-type behavior. The further results indicate that the interstitial Be or Mg doping diamond should be synthesized at H-poor conditions to obtain the n-type material because most of hydrogen atom may result in interstitial Be- and Mg- doped diamond p-type semiconductor or insulator. The substitutional Be and Mg show acceptor behaviors and may compensate other interstitial donors in -diamond. Our results are very helpful to the research of n-type doping in diamond for the future experimental work.
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