Fluctuations of electrical and mechanical properties of diamond induced by interstitial hydrogen

While experimental evidence demonstrates that the presence of hydrogen（H） impurities in diamond films plays a significant role in determining their physical properties, the small radius of the H atom makes detecting such impurities quite a challenging task. In the present work, first-principles calc...

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Bibliographic Details
Published in:Chinese physics B 2015, Vol.24 (1), p.511-516
Main Author: 庄春强 刘雷
Format: Article
Language:English
Subjects:
Crystals
Diamonds
Embrittlement
Fermi level
Hydrogen embrittlement
Impurities
Interstitials
Mechanical properties
机械性能
氢
波动
电气
诱导
金刚石晶体
金刚石薄膜
间质
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Summary:While experimental evidence demonstrates that the presence of hydrogen（H） impurities in diamond films plays a significant role in determining their physical properties, the small radius of the H atom makes detecting such impurities quite a challenging task. In the present work, first-principles calculations were employed to provide an insight into the effects of the interstitial hydrogen on the electrical and mechanical properties of diamond crystals at the atomic level. The migrated pathways of the interstitial hydrogen are dictated by energetic considerations. Some new electronic states are formed near the Fermi level. The interstitial hydrogen markedly narrows the bandgap of the diamond and weakens the diamond crystal. The obvious decrement of the critical strain clearly implies the presence of an H-induced embrittlement effect.
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/1/018101