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Influences of vacancies on the electronic and optical properties of cubic boron nitride were investigated by using first-principles ultra-soft pseudopotential approach of the plane wave, based on the density functional theory. It was found that the formation of B vacancy is stable from the view of energy. Only the nearest atom were affected by vacancy, and the bandgap decreased from 6.3 eV to 2.86 eV or to 3.43 eV, by the introduction of 4.17% B or N vacancy . In addition, the boron vacancy also induce the emergence of an absorption band in the visible region, with the increase in vacancy concentration, the absorption in the visible region increased gradually, while the absorption in the ultraviolet region decreased.
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Keywords:
- cubic boron nitride /
- vacancy /
- first-principle /
- electronic and optical properties
[1] Mirkarimi P B, McCarty K F, Medlin D L 1997 Mater. Sci. Eng. R 21 47
[2] Yoshida T 1996 Diamond Relat. Mater. 5 501
[3] Yang H S, Nie A M, Zhang J Y 2009 Acta Phys. Sin. 58 1364 (in Chinese) [杨杭生, 聂安民, 张健英 2009 物理学报 58 1364]
[4] Glass J T, Messmer R, Fujimori N 1990 MRS Symposia Proceedings Pittsburgh, PA, 1990, p162
[5] Davis R F, Sitar Z, Williams B E, Kong H S, Kim H J, Palmour J W, Edmond J A, Ryu J, Glass J T, Carter C H 1988 Mater. Sci. Eng. B 1 77
[6] Edgar J H 1992 J. Mater. Res. 7 235
[7] Tian J Z, L F X, Xia L F 2001 Acta Phys. Sin. 50 210 (in Chinese) [田晶泽, 吕反修, 夏立芳 2001 物理学报 50 210]
[8] Yang H S 2006 Acta Phys. Sin. 55 4238 (in Chinese) [杨杭生 2006 物理学报 55 4238]
[9] Yang H S, Xie Y J 2007 Acta Phys. Sin. 56 5400 (in Chinese) [杨杭生, 谢英俊 2007 物理学报 56 5400]
[10] Gubanov V A, Lu Z W, Klein B M, Fong C Y 1996 Phys. Rev. B 53 4377
[11] Taniguchi T, Watanabe K, Koizumi S 2004 Phys. Stat. Sol. A 201 11
[12] Huang M Z, Ching W Y 1993 Phys. Rev. B 47 15
[13] Rohlfing M, Louie S G 2000 Phys. Rev. B 62 8
[14] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Paynerations M C 2002 J. Phys. 14 2717
[15] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[16] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17] Ye H G, Chen G D, Zhu Y Z, L H M 2007 Chin. Phys. 16 3806
[18] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 物理学报 52 2229]
[19] Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71
[20] Li Y B, Jiang H X, Yuan G Z, Chen A L, Wang X, Dai T G, Yang H S 2012 J. Alloy and Compounds 531 82
[21] Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 045202
[22] Laaksonen K, Ganchenkova M G, Nieminen R M 2009 J. Phys. :Condens. Matter 21 015803
[23] Samantaray C B, Singh R N 2005 Int. Mate. Rev. 50 313
[24] Orellana W, Chacham H 2001 Phys. Rev. B 63 125205
[25] Litvinov D, Taylor II C A, Clarke R 1998 Diamond Relat. Mater. 7 360
[26] Nose K, Yang H S, Yoshida T 2005 Diamond Relat. Mater. 14 1297
[27] Nose K, Tachibana K, Yoshida T 2003 Appl. Phys. Lett. 83 943
[28] Nose K 2007 Ph. D. Dissertation (Tokyo: The University of Tokyo) (in English)
[29] Wang G, Wu S, Geng Z H, Wang S Y, Chen L Y, Jia Y 2010 Opt. Commun. 283 4307
[30] Korozlu N, Colakoglu K, Deligoz E, Ciftci Y O, Korzun B V, Fadzeyeva A A, Mudryi A V, Schorr S 2011 Opt. Commun. 284 1863
[31] Luo X, Wang B 2008 J. Appl. Phys. 104 05350
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[1] Mirkarimi P B, McCarty K F, Medlin D L 1997 Mater. Sci. Eng. R 21 47
[2] Yoshida T 1996 Diamond Relat. Mater. 5 501
[3] Yang H S, Nie A M, Zhang J Y 2009 Acta Phys. Sin. 58 1364 (in Chinese) [杨杭生, 聂安民, 张健英 2009 物理学报 58 1364]
[4] Glass J T, Messmer R, Fujimori N 1990 MRS Symposia Proceedings Pittsburgh, PA, 1990, p162
[5] Davis R F, Sitar Z, Williams B E, Kong H S, Kim H J, Palmour J W, Edmond J A, Ryu J, Glass J T, Carter C H 1988 Mater. Sci. Eng. B 1 77
[6] Edgar J H 1992 J. Mater. Res. 7 235
[7] Tian J Z, L F X, Xia L F 2001 Acta Phys. Sin. 50 210 (in Chinese) [田晶泽, 吕反修, 夏立芳 2001 物理学报 50 210]
[8] Yang H S 2006 Acta Phys. Sin. 55 4238 (in Chinese) [杨杭生 2006 物理学报 55 4238]
[9] Yang H S, Xie Y J 2007 Acta Phys. Sin. 56 5400 (in Chinese) [杨杭生, 谢英俊 2007 物理学报 56 5400]
[10] Gubanov V A, Lu Z W, Klein B M, Fong C Y 1996 Phys. Rev. B 53 4377
[11] Taniguchi T, Watanabe K, Koizumi S 2004 Phys. Stat. Sol. A 201 11
[12] Huang M Z, Ching W Y 1993 Phys. Rev. B 47 15
[13] Rohlfing M, Louie S G 2000 Phys. Rev. B 62 8
[14] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Paynerations M C 2002 J. Phys. 14 2717
[15] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[16] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[17] Ye H G, Chen G D, Zhu Y Z, L H M 2007 Chin. Phys. 16 3806
[18] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 物理学报 52 2229]
[19] Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71
[20] Li Y B, Jiang H X, Yuan G Z, Chen A L, Wang X, Dai T G, Yang H S 2012 J. Alloy and Compounds 531 82
[21] Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 045202
[22] Laaksonen K, Ganchenkova M G, Nieminen R M 2009 J. Phys. :Condens. Matter 21 015803
[23] Samantaray C B, Singh R N 2005 Int. Mate. Rev. 50 313
[24] Orellana W, Chacham H 2001 Phys. Rev. B 63 125205
[25] Litvinov D, Taylor II C A, Clarke R 1998 Diamond Relat. Mater. 7 360
[26] Nose K, Yang H S, Yoshida T 2005 Diamond Relat. Mater. 14 1297
[27] Nose K, Tachibana K, Yoshida T 2003 Appl. Phys. Lett. 83 943
[28] Nose K 2007 Ph. D. Dissertation (Tokyo: The University of Tokyo) (in English)
[29] Wang G, Wu S, Geng Z H, Wang S Y, Chen L Y, Jia Y 2010 Opt. Commun. 283 4307
[30] Korozlu N, Colakoglu K, Deligoz E, Ciftci Y O, Korzun B V, Fadzeyeva A A, Mudryi A V, Schorr S 2011 Opt. Commun. 284 1863
[31] Luo X, Wang B 2008 J. Appl. Phys. 104 05350
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