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

doi:10.1088/1674-1056/24/1/018101

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

[1]	Lee S T, Lin Z and Jiang X 1999 Mater. Sci. Eng. R 25 123
[2]	Zhu X, Hu M, Zhan R, Wen X and Zhou H 1998 Phys. Plasma 5 1541
[3]	Zhang Z F, Jia X P, Liu X B, Hu M H, Li Y, Yan B M and Ma H A 2012 Chin. Phys. B 21 038103
[4]	Liu X B, Jia X P, Zhang Z F, Huang H L, Zhou Z X and Ma H A 2011 Chin. Phys. B 20 128102
[5]	Huang G F, Jia X P, Li S S, Zhang Y F, Li Y, Zhao M and Ma H A 2010 Chin. Phys. B 19 118101
[6]	Klein-Douwel R J H and ter Meulen J J 1998 J. Appl. Phys. 83 4734
[7]	Yan B M, Jia X B, Qin J M, Sun S S, Zhou Z X, Fan C and Ma H A 2014 Acta Phys. Sin. 63 048101 (in Chinese)
[8]	Jonathan P G 2003 J. Phys.: Conden. Mater. 15 R551
[9]	Zhou X, Watkins G D, McNamara Rutledge K M, Messmer R P and Chawla S 1996 Phys. Rev. B 54 7881
[10]	Jiang X and Jia C L 2002 Appl. Phys. Lett. 80 2269
[11]	Gu L P, Tang C L, Jiang X F and Pinto J L 2011 Chin. Phys. B 20 058104
[12]	Hayashi K, Yamanaka S, Okushi H and Kajimura K 1996 Appl. Phys. Lett. 68 376
[13]	Hayashi K, Yamanaka S, Watanabe H, Sekiguchi T, Okushi and Kajimura K 1997 J. Appl. Phys. 81 744
[14]	Hu X J, Ye J S, Zheng G Q, Cao H Z and Tan H C 2006 Chin. Phys. B 15 2170
[15]	Gu C Z, Wang Q, Li J J and Xia K 2013 Chin. Phys. B 22 098107
[16]	Liu F B, Wang J D, Chen D R and Yan D Y 2009 Chin. Phys. B 18 2041
[17]	Zhang Z Y, Lu X C and Luo J B 2007 Chin. Phys. B 16 3790
[18]	Glover C, Newton M E, Martineau P M, Quinn S and Twitchen D J 2004 Phys. Rev. Lett. 92 135502
[19]	Saada D, Adler J and Kalish R 2000 Phys. Rev. B 61 10711
[20]	Herrero C P, Ramirez R and Hernandez E R 2006 Phys. Rev. B 73 245211
[21]	Goss J P, Eyre R J and Briddon P R 2008 Phys. Status Solidi B 245 1679
[22]	Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[23]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Conden. Mater. 14 2717
[24]	Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[25]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[26]	Lambrecht W R L and Segall B 1993 Phys. Rev. B 47 9289
[27]	Grimsditch M, Zouboulis E S and Polian A 1994 J. Appl. Phys. 76 832
[28]	Knittle E, Kaner R B, Jeanloz R and Cohen M L 1995 Phys. Rev. B 51 12149
[29]	Hill R 1952 Proc. Phys. Soc. 65 349
[30]	Telling R H, Pickard C J, Payne M C and Field J E 2000 Phys. Rev. Lett. 84 5160
[31]	Zhang Y, Sun H and Chen C 2004 Phys. Rev. Lett. 93 195504

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[3]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[4]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[12]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[13]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[14]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Chin. Phys. B, 2022, 31(3): 038201.
[15]	Terahertz spectroscopy and lattice vibrational analysis of pararealgar and orpiment Ya-Wei Zhang(张亚伟), Guan-Hua Ren(任冠华), Xiao-Qiang Su(苏晓强), Tian-Hua Meng(孟田华), and Guo-Zhong Zhao(赵国忠). Chin. Phys. B, 2022, 31(10): 103302.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

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

Cite this article:

Online attention