B, P掺杂β-Si3N4的电子结构和光学性质研究

程超群; 李刚; 张文栋; 李朋伟; 胡杰; 桑胜波; 邓霄

doi:10.7498/aps.64.067102

摘要

运用第一性原理方法, 计算了B, P两种元素单掺杂和共掺杂的β -Si3N4材料的电子结构和光学性质. 结果表明: B掺杂体系的稳定性更高, 而P掺杂体系的离子性更强; 单掺和共掺杂均窄化带隙, 且共掺在禁带中引入深能级, 使局域态增强; 单掺杂体系介电函数虚部、吸收谱和能量损失谱各峰均发生红移、幅值减小, 而共掺后介电函数虚部主峰出现蓝移、能量损失峰展宽、高能区电子跃迁大大增强, 且控制共掺杂的B, P比例可获得较低的带电缺陷浓度.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
太原理工大学，新型传感器与智能控制教育部和山西省重点实验室, 信息工程学院微纳系统研究中心, 太原 030024;

2.
太原理工大学物理与光电工程学院, 太原 030024

基金项目: 国家自然科学基金(批准号: 51205275, 51205276, 51205273)、国家高技术研究发展计划(批准号: 2013AA041109)、山西省自然科学基金(批准号: 2013021017-1)和山西省回国留学人员科研资助项目(批准号: 2013-035)资助的课题.

Authors and contacts

1.
MicroNano System Research Center, Key Laboratory of Advanced Transducers and Intelligent Control (Shanxi Province and Ministry of Education) and College of Information Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

2.
College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51205275, 51205276, 51205273), National High Technology Research and Development Program of China (Grant No. 2013AA041109), the Natural Science Foundation of Shanxi Province, China (Grant No. 2013021017-1), and the Shanxi Provincial Foundation for Returned Scholars (Main Program), China (Grant No. 2013-035).

参考文献

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施引文献

[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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