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The microstructures and electronic structures of nitrogen doped tetrahedral amorphous carbon (ta-C ∶N) have been simulated and investigated using molecular dynamics within the framework of density functional theory. There are no obvious relation between the coordination of nitrogen and the density of ta-C ∶N. The most common form of nitrogen bonding was found to be three coordinated. Two coordinated and a small quantity of four coordinated nitrogen atoms were also found. The addition of nitrogen caused a big increase in the sp2 fraction of carbon. The states near Fermi level increased in density as the contents of nitrogen atoms increased. Fermi level was not found to shift obviously.
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Keywords:
- nitrogen doped tetrahedral amorphous carbon /
- first principles /
- density-functional theory /
- electronic structure
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[9] Cheah L K, Shi X, Liiu E, Shi J R 1998 Appl. Phys. Lett. 73 2473
[10] Hu J, Yang P D, Lieber C M 1998 Phys. Rev. B 57 R3185
[11] Zhang X W, Cheung W Y, Wong S P 2003 Thin Solid Films 429 261
[12] Panwar O S, Rupesinghe N, Amaratunga G A J 2008 J. Vac. Sci. Technol. B 26 566
[13] Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[14] Han J C, Gao W, Zhu J Q, Meng S H 2007 Phys. Rev. B 75 155418
[15] Gao W, Zhu J Q, Niu L, Han J C, Dai B C 2008 Acta Phys. Sin. 57 398 (in Chinese) [高 巍、朱嘉琦、牛 丽、韩杰 〖16] Handy N C, Cohen A J 2001 Mol. Phys. 99 403
[16] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Robertson J, Davis C A 1995 Diamond Relat. Mater. 4 441
[19] Zhang X W, Ke N, Cheung W Y, Wong S P 2003 Diamond Relat. Mater. 12 1
[20] Kleinsorge B, Ferrari A C, Robertson J, Milne W I 2000 J. Appl. Phys. 88 1149
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[1] Robertson J 2002 Mater. Sci. Eng. R-Rep. 37 129
[2] Lifshitz Y 1999 Diamond Relat. Mater. 8 1659
[3] Zhu J Q, Wang J H, Meng S H, Han J C, Zhang L S 2004 Acta Phys. Sin. 53 1150 (in Chinese)[朱嘉琦、王景贺、孟松鹤、韩杰才、张连生 2004 53 1150]
[4] Lu Z L, Wang C Q, Jia Y, Zhang B L, Yao N 2007 Chin. Phys. 16 843
[5] Wang J, Liu G C, Wang L D, Deng X L, Xu J 2008 Chin Phys. B 17 3108
[6] Liu D P, Liu Y H, Chen B X 2006 Chin. Phys. 15 575
[7] Schwan J, Batori V, Ulrich S, Ehrhardt H, Silva S R P 1998 J. Appl. Phys. 84 2071
[8] Veerasamy V S, Yuan J, Amaratunga G A J, Milne W I, Gilkes K W R, Weilher M, Brown L M 1993 Phys. Rev. B 48 17954
[9] Cheah L K, Shi X, Liiu E, Shi J R 1998 Appl. Phys. Lett. 73 2473
[10] Hu J, Yang P D, Lieber C M 1998 Phys. Rev. B 57 R3185
[11] Zhang X W, Cheung W Y, Wong S P 2003 Thin Solid Films 429 261
[12] Panwar O S, Rupesinghe N, Amaratunga G A J 2008 J. Vac. Sci. Technol. B 26 566
[13] Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[14] Han J C, Gao W, Zhu J Q, Meng S H 2007 Phys. Rev. B 75 155418
[15] Gao W, Zhu J Q, Niu L, Han J C, Dai B C 2008 Acta Phys. Sin. 57 398 (in Chinese) [高 巍、朱嘉琦、牛 丽、韩杰 〖16] Handy N C, Cohen A J 2001 Mol. Phys. 99 403
[16] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Robertson J, Davis C A 1995 Diamond Relat. Mater. 4 441
[19] Zhang X W, Ke N, Cheung W Y, Wong S P 2003 Diamond Relat. Mater. 12 1
[20] Kleinsorge B, Ferrari A C, Robertson J, Milne W I 2000 J. Appl. Phys. 88 1149
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