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Chin. Phys. B, 2015, Vol. 24(1): 018101    DOI: 10.1088/1674-1056/24/1/018101
INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY Prev   Next  

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

Zhuang Chun-Qiang (庄春强)a, Liu Lei (刘雷)b
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
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.
Keywords:  diamond crystal      impurity effect      density functional theory      brittleness  
Received:  26 June 2014      Revised:  11 September 2014      Accepted manuscript online: 
PACS:  81.05.ug (Diamond)  
  61.72.jj (Interstitials)  
  62.20.mj (Brittleness)  
Fund: 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.
Corresponding Authors:  Zhuang Chun-Qiang     E-mail:  chunqiang.zhuang@bjut.edu.cn

Cite this article: 

Zhuang Chun-Qiang (庄春强), Liu Lei Fluctuations of electrical and mechanical properties of diamond induced by interstitial hydrogen 2015 Chin. Phys. B 24 018101

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