›› 2015, Vol. 24 ›› Issue (1): 18101-018101.doi: 10.1088/1674-1056/24/1/018101

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

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

庄春强a, 刘雷b   

  1. a Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China;
    b Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China
  • 收稿日期:2014-06-26 修回日期:2014-09-11 出版日期:2015-01-05 发布日期:2015-01-05
  • 基金资助:
    Project supported by the Project of Construction of Innovative Teams and Teacher Career Development for Universities and Colleges under Beijing Municipality, China (Grant No. IDHT20140504), the National Natural Science Foundation of China (Grant No. 51402009), and the Foundation for Young Scholars of Beijing University of Technology, China.

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

Zhuang Chun-Qiang (庄春强)a, Liu Lei (刘雷)b   

  1. a Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China;
    b Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China
  • Received:2014-06-26 Revised:2014-09-11 Online:2015-01-05 Published:2015-01-05
  • Contact: Zhuang Chun-Qiang E-mail:chunqiang.zhuang@bjut.edu.cn
  • Supported by:
    Project supported by the Project of Construction of Innovative Teams and Teacher Career Development for Universities and Colleges under Beijing Municipality, China (Grant No. IDHT20140504), the National Natural Science Foundation of China (Grant No. 51402009), and the Foundation for Young Scholars of Beijing University of Technology, China.

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摘要： 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.

关键词: diamond crystal, impurity effect, density functional theory, brittleness

Abstract: 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.

Key words: diamond crystal, impurity effect, density functional theory, brittleness

中图分类号:  (Diamond)

  • 81.05.ug
61.72.jj (Interstitials) 62.20.mj (Brittleness)