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On the basis of our previous experimental results for the diamond synthesized in FeNi-C system by B and N co-doping under high pressure and high temperature conditions, the crystals doped with B or N atom, and co-doped with B and N atom are investigated separately by using the first principle density functional theory based on the stable structure of diamond. The formation energies corresponding to the all doping diamond crystals are studied while the most stable co-doping structures with the lowest energy are obtained. Furthermore, the absorption spectra, the densities of states, and the electronic structures of the doping diamond crystals are discussed. The absorption spectra show obviously the red shift, which is consistent with the experimental result. The electronic results show that the doping of N atom is prior to the doping of B atom while the system co-doped with nearly neighboring B and N atoms creates the most stable structure with the lowest formation energy due to the synergistic effect.
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Keywords:
- diamond /
- N doping and B/N co-doping /
- first principle calculation
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[18] Li Y, Jia X P, Ma H A, Zhang J, Wang F B, Chen N, Feng Y G 2014 Cryst. Eng. Comm. 16 7547
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[20] Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[21] Perdew J P, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865
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[24] Collins A T, Kanda H, Kitawaki H 2000 Diamond and Related Materials 9 113
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[1] Kim Y D, Choi W, Wakimoto H, Usami S, Tomokage H, Ando T 1999 Appl. Phys. Lett. 75 3219
[2] Zhang W J, Wu Y, Wong W K, Meng X M, Chen C Y, Bell I, Lifshitz Y, Lee S T 2003 Appl. Phys. Lett. 83 3365
[3] Shin D C, Sarada B V, Tryk D A, Wang J 2003 Anal. Chem. 75 530
[4] Yang J, Peng G, Liu C L, Lu H, HanY H 2013 Chin. Phys. Lett. 30 060701
[5] Li X L, Wang L Y 2012 Chin. Phys. Lett. 29 050703
[6] Yan B M, Jia X P, Qin J M, Sun S S, Zhou Z X, Fang C, Ma H A {2014 Acta Phys. Sin. 63 048101 (in Chinese) [颜丙敏, 贾晓鹏, 秦杰明, 孙士帅, 周振翔, 房超, 马红安 2014 物理学报 63 048101]
[7] Fang C, Jia X P, Chen N, Zhou Z X, Li Y D, Li Y, Ma H A 2015 Acta Phys. Sin. 64 128101 (in Chinese) [房超, 贾晓鹏, 陈宁, 周振翔, 李亚东, 李勇, 马红安 2015 物理学报 64 128101]
[8] Zhang J Q, Ma H A, Jiang Y P, Liang Z Z, Tian Y, Jia X 2007 Diamond Relat. Mater. 16 283
[9] Shi X L {2013 Bulletin of Science and Technology 29 17 (in Chinese) [石晓林 2013 科技通报 29 17]
[10] Ekimov E A, Sidorov1 V A, Bauer E D, Mel'nik N N, Curro N J, Thompson J D, Stishov1 S M 2004 Nature 428 542
[11] Li Y, Jia X P, Shi W, Leng S L, Ma H A, Sun S S, Wang F B, Chen N, Long Y 2014 Int. J. Refractory Metals and Hard Materials 43 147
[12] Lai K R, Liu X H, Sun Y, Chen H M {2012 Journal of Kashgar Teachers Collge 6 29 (in Chinese) [赖康荣, 刘向红, 孙毅, 陈惠敏 2012 喀什师范学院报 6 29]
[13] Li Y, Jia X P, Hu M H, Liu X B, Yan B M, Zhou Z X, Zhang Z F, Ma H A {2012 Chin. Phys. B 21 058101
[14] Huang G F, Jia X P, Li Yi, Hu M H, Li Z C, Yan Bi M, Ma H A 2011 Chin. Phys. B 20 078103
[15] Nishimatsu T, Katayama Y H, Orita N 1997 Mater. Sci. Forum. 258-263 799
[16] Okano K, Koizumi S, Silva S R P, Amaratunga G A J 1996 Nature 381 140
[17] Katayama Yoshida H, Nishimatsu T, Yamamoto T, Orita N 2001 J. Phys.: Conderns. Matter. 13 8901
[18] Li Y, Jia X P, Ma H A, Zhang J, Wang F B, Chen N, Feng Y G 2014 Cryst. Eng. Comm. 16 7547
[19] Li Y B 2007 Acta Phys. Sin. 56 395 (in Chinese) [李荣斌 2007 物理学报 56 395]
[20] Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[21] Perdew J P, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Dudarev S L, Botton G A, Savarsov S Y 1998 Phys. Rev. B 57 1505
[23] LI S S, Jia X P, Zang C Y, Tian Y, Zhang Y F, Xiao H Y, Huang G F, Ma L Q, Li Y, Li X L, Ma H A 2008 Chin. Phys. Lett. 25 3801
[24] Collins A T, Kanda H, Kitawaki H 2000 Diamond and Related Materials 9 113
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