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The electronic structures and optical properties of boron/phosphorus mono- and co-doped β silicon nitride are studied by the first-principles plane-wave ultrasoft pseudopotential method with the generalized gradient approximation. The results are obtained as follows. The B-doped system has a better stability than the P-doped system, while the P-doped structure has a stronger ionicity. The mono-doping and co-doping can narrow the band gap of β silicon nitride while the co-doping introduces the deep impurity levels and strengthens the localized states. The mono-doping causes the imaginary part of dielectric function, the peaks of absorption spectra and energy loss spectra to red-shift, and their amplitudes to decrease, resulting in a significant difference from the intrinsic state. The co-doping induces the peak of imaginary part of the dielectric function to blue-shift, broadens the energy loss peak, greatly enhances the electronic transition in the high energy region, and controlling the ratio of the numbers of atoms (B and P) in co-doping can achieve a low charged defect concentration, implying its potential application in the field of microelectronics.
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Keywords:
- β-Si3N4 /
- doping /
- first-principles /
- optical and electrical properties
[1] Lu X F, Chen M, Fan L, Wang C, Wang H J 2013 Appl. Phys. Lett. 102 031907
[2] Yu B H, Chen D 2014 Acta Phys. Sin. 63 047101 (in Chinese) [余本海, 陈东 2014 63 047101]
[3] Gritsenko V A 2012 Physics-Uspekhi 55 498
[4] Papaioannou G J, Exarchos M, Theonas V 2006 Appl. Phys. Lett. 89 103512
[5] Li G, San H S, Chen X Y 2009 J. Appl. Phys. 105 124503
[6] Li G, Chen X Y 2012 Appl. Phys. A 109 539
[7] Lu X F, La P Q, Guo X, Wei Y P, Nan X L, He L 2013 J. Mod. Phys. B 27 1250212
[8] Lu X F, La P Q, Guo X, Wei Y P, Nan X L, He L 2013 Comput. Mater. Sci. 79 174
[9] Yang L, Li J B, Yang X Z, Dai J H 2004 Chin. J. Rare Metals 28 609 (in Chinese) [杨柳, 李建保, 杨晓战, 戴金辉 2004 稀有金属 28 609]
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[11] Xu M, Ding Y C, Xiong G, Zhu W J, He H L 2008 Phys. B: Condens. Matter 403 2515
[12] van Spengen W M 2012 J. Micromech. Microeng. 22 074001
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[15] Guo H H, Yang T, Tao P, Zhang Z D 2014 Chin. Phys. B 23 017201
[16] Zhang C L, Han P D, Wang X H, Zhang Z X, Wang L P, Xu H X 2014 Chin. Phys. B 22 126802
[17] Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 55 3585]
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Wrazien S J, Zhao Y J, Krayer J D 2003 Solid-State Electron. 47 885
[22] Fischer T H, Almlöf J 1992 J. Phys. Chem. 96 9768
[23] Segall M D, Indan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[24] Xie X J, Zhong L P, Liang Z H, Fan C M, Han P D 2013 Chin. J. Inorg. Chem. 29 2514 (in Chinese) [解学佳, 钟丽萍, 梁镇海, 樊彩梅, 韩培德 2013 无机化学学报 29 2514]
[25] Rangelov G, Stober J, Eisenhut B, Fauster T 1991 Phys. Rev. B 44 1954
[26] Borgen O, Seip H M 1961 Acta Chem. Scand. 15 1709
[27] Billy M, Labbe J C, Selvaraj A, Roult G 1983 Mater. Res. Bull. 18 921
[28] Lin W, Zhang Y F, Li Y, Chen Y, Li J Q 2006 Acta Phys. Chim. Sin. 22 76 (in Chinese) [林伟, 章永凡, 李奕, 陈勇, 李俊篯 2006 物理化学学报 22 76]
[29] Milman V, Warren M C 2001 J. Phys.: Condens. Matter 13 241
[30] Carson R D, Schnatterly S E 1986 Phys. Rev. B 33 2432
[31] Liu E K, Zhu B S, Luo J S 2011 The Physics of Semiconductors (Beijing: Publishing House of Electronics Industry) p132-139 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2011 半导体物理学(北京:电子工业出版社) 第132–139页]
[32] Li G, Zhang W D, Li P W, Sang S B, Hu J, Zhao Q H, Chen X Y 2014 IEEE Trans. Electron Dev. 61 2963
[33] Shen X C 1992 The Optical Properties of Semiconductor (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质(北京:科学出版社) 第24页]
[34] Wang Y R, Zou Q, Lu D W 1994 Physics 23 350 (in Chinese) [王永瑞, 邹骐, 卢党吾 1994 物理 23 350]
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[1] Lu X F, Chen M, Fan L, Wang C, Wang H J 2013 Appl. Phys. Lett. 102 031907
[2] Yu B H, Chen D 2014 Acta Phys. Sin. 63 047101 (in Chinese) [余本海, 陈东 2014 63 047101]
[3] Gritsenko V A 2012 Physics-Uspekhi 55 498
[4] Papaioannou G J, Exarchos M, Theonas V 2006 Appl. Phys. Lett. 89 103512
[5] Li G, San H S, Chen X Y 2009 J. Appl. Phys. 105 124503
[6] Li G, Chen X Y 2012 Appl. Phys. A 109 539
[7] Lu X F, La P Q, Guo X, Wei Y P, Nan X L, He L 2013 J. Mod. Phys. B 27 1250212
[8] Lu X F, La P Q, Guo X, Wei Y P, Nan X L, He L 2013 Comput. Mater. Sci. 79 174
[9] Yang L, Li J B, Yang X Z, Dai J H 2004 Chin. J. Rare Metals 28 609 (in Chinese) [杨柳, 李建保, 杨晓战, 戴金辉 2004 稀有金属 28 609]
[10] Tong X G, Yang X Z, Li J B 2005 Rare Metal Mat. Eng. 34 508 (in Chinese) [童旭光, 杨晓战, 李建保 2005 稀有金属材料与工程 34 508]
[11] Xu M, Ding Y C, Xiong G, Zhu W J, He H L 2008 Phys. B: Condens. Matter 403 2515
[12] van Spengen W M 2012 J. Micromech. Microeng. 22 074001
[13] Hasegawa S, Segawa M, Kurata Y 1986 Appl. Phys. Lett. 49 1178
[14] Hasegawa S, Segawa M, Kurata Y 1988 J. Appl. Phys. 64 1931
[15] Guo H H, Yang T, Tao P, Zhang Z D 2014 Chin. Phys. B 23 017201
[16] Zhang C L, Han P D, Wang X H, Zhang Z X, Wang L P, Xu H X 2014 Chin. Phys. B 22 126802
[17] Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 55 3585]
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Wrazien S J, Zhao Y J, Krayer J D 2003 Solid-State Electron. 47 885
[22] Fischer T H, Almlöf J 1992 J. Phys. Chem. 96 9768
[23] Segall M D, Indan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[24] Xie X J, Zhong L P, Liang Z H, Fan C M, Han P D 2013 Chin. J. Inorg. Chem. 29 2514 (in Chinese) [解学佳, 钟丽萍, 梁镇海, 樊彩梅, 韩培德 2013 无机化学学报 29 2514]
[25] Rangelov G, Stober J, Eisenhut B, Fauster T 1991 Phys. Rev. B 44 1954
[26] Borgen O, Seip H M 1961 Acta Chem. Scand. 15 1709
[27] Billy M, Labbe J C, Selvaraj A, Roult G 1983 Mater. Res. Bull. 18 921
[28] Lin W, Zhang Y F, Li Y, Chen Y, Li J Q 2006 Acta Phys. Chim. Sin. 22 76 (in Chinese) [林伟, 章永凡, 李奕, 陈勇, 李俊篯 2006 物理化学学报 22 76]
[29] Milman V, Warren M C 2001 J. Phys.: Condens. Matter 13 241
[30] Carson R D, Schnatterly S E 1986 Phys. Rev. B 33 2432
[31] Liu E K, Zhu B S, Luo J S 2011 The Physics of Semiconductors (Beijing: Publishing House of Electronics Industry) p132-139 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2011 半导体物理学(北京:电子工业出版社) 第132–139页]
[32] Li G, Zhang W D, Li P W, Sang S B, Hu J, Zhao Q H, Chen X Y 2014 IEEE Trans. Electron Dev. 61 2963
[33] Shen X C 1992 The Optical Properties of Semiconductor (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质(北京:科学出版社) 第24页]
[34] Wang Y R, Zou Q, Lu D W 1994 Physics 23 350 (in Chinese) [王永瑞, 邹骐, 卢党吾 1994 物理 23 350]
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