期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 44, 期 4, 页码 1286-1290出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2008.08.017
关键词
Diamond; n-Type conductivity
资金
- National Science foundation of China [10774091]
- National Basic Research Program of China [2007CB613302]
- Fund for Doctoral Program of National Education [20060422023]
- Natural Science Foundation of Shandong Province [Y2007A18]
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. (C) 2008 Elsevier B.V. All rights reserved.
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