密度泛函理论研究氧空位对HfO2晶格结构和电学特性影响

代广珍; 蒋先伟; 徐太龙; 刘琦; 陈军宁; 代月花

doi:10.7498/aps.64.033101

摘要

HfO2因高k值、热稳定性良好和相对Si导带偏移良好等特点, 作为电荷俘获型存储器栅介质材料得到了广泛研究. 为了明确高k俘获层提高CTM电荷俘获效率的原因, 运用基于密度泛函理论的第一性原理计算, 研究了氧空位引起HfO2的晶格变化及其影响计算结果显示优化后氧空位最近邻氧原子间距明显减小, 次近邻O与Hf间距变化稍小. 优化后氧空位明显改变局部晶格, 而对较远晶格影响逐渐减弱, 即引起了局部晶格变化深能级和导带电子态密度主要是Hf原子贡献, 而价带则是O原子贡献. 优化后各元素局部电子态密度和总电子态密度都明显大于未优化体系, 局部电子态密度之和比总电子态密度小. 优化后俘获电荷主要在氧空位周围和相邻氧原子上, 而未优化时电荷遍布整个体系. 优化后缺陷体系电荷局域能增大, 电荷量增加时未优化体系电荷局域能明显减小, 即晶格变化无饱和特性对电荷局域影响大.说明晶格变化对电荷的俘获能力较强, 有利于改善存储器特性.

关键词:

Abstract

HfO2, as a gate dielectric material for the charge trapping memory, has been studied extensively due to its merits such as high k value, good thermal stability, and conduction band offset relative to Si, etc.. In order to understand the reason why the charge trapping efficiency is improved by high k capture layer with respect to charge trapping type memory, the variation of HfO2 crystal texture induced by oxygen vacancy and the influences of it are investigated using the first principle calculation based on density functional theory. Results show that the distance of the nearest neighbor oxygen atom from oxygen vacancy is markedly reduced after optimization, whereas the decrease of distances between the next nearest neighbor oxygen atom from oxygen vacancy and hafnium is less. The change of local crystal lattice is caused by optimized oxygen vacancy for it significantly changes the local lattice, but rarely influences the far lattice. Deep energy level and density of electron states in conduction band are contributed by Hf atoms, while the density of electron states in valence band is contributed by O atoms. The local density of electron states in each element and the total density of electron states in the optimization system are all larger than those in the system without optimization, and the sum of the local densities of electron states is less than the total density of electron states. The trapped charges are moving mainly around the oxygen vacancy and the adjacent atoms of oxygen in the optimization system, but the charges are without optimization throughout the system. The local energy of charge is increased in optimized defect system, while the local energy of charge is conspicuously reduced in the system without optimization, i.e. lattice variation without saturation characteristic has a large effect on the local energy of charge. Results further prove that the change of crystal lattice induced by oxygen vacancy has strong ability to capture charge, which helps improve the features of memory.

Keywords:

作者及机构信息

1.
安徽工程大学电气工程学院, 安徽省检测及自动化重点实验室, 芜湖 241000;

2.
安徽大学电子信息工程学院, 安徽省集成电路设计重点实验室, 合肥 230601;

3.
中国科学院微电子研究所, 北京 100029

基金项目: 国家自然科学基金面上项目(批准号: 61376106)资助的课题.

Authors and contacts

1.
Anhui Provincial Key Lab of Detection and Automation, School of Electrial Engineering, Anhui Polytechnic University, Wuhu 241000, China;

2.
Anhui Provincial Key Lab of Integrated Circuit Design, School of Electronics and Information Engineering, Anhui University, Hefei 230601, China;

3.
Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61376106).

参考文献

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[10]	Liu J, Wang Q, Long S B, Zhang M H, Liu M 2010 Semicond. Sci. Technol. 25 055013
[11]	You H C, Hsu T H, Ko F H, Huang J W, Lei T F 2006 IEEE Electron device letters 27 653
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[19]	Ramo D M, Shluger A L, Gabartin J L and Bersuker G 2007 Phys. Rev. Lett. 99 155504
[20]	Zhang H W, Gao B, Yu S M, Lai L, Zeng L, Sun B, Liu L F, Liu X Y, Lu J, Han R Q, Kang J F 2009 International Conference on Simulation of Semiconductor Processes and Devices San Diego, CA, American Sept 9-11 2009 p155
[21]	Zhang W, Hou Z F 2013 Phys. Status Solidi B 250 352
[22]	Foster A S, Lopez G F, Shluger A L, Nieminen R M 2002 Phys. Rev. B 65 174117
[23]	Garcia J C, Scolfaro L M R, Leite J R, Lino A T, Freire V N, Farias G A, Da Silva Jr E F 2004 Appl. Phys. Lett. 85 5022
[24]	Garcia J C, Lino A T, Scolfaro L M R, Leite J R, Freire V N, Farias G A, da Silva Jr E F 2005 27th International Conference on the Physics of Semiconductors Arizona, American, July 26-30 2005 p189
[25]	Cockayne E 2007 Phys. Rev. B 75 094103
[26]	Dai G Z, Dai Y H, Xu T L, Wang J Y, Zhao Y Y, Chen J N, Liu Q 2014 Acta Phys. Sin. 63 123101 (in Chinese) [代广珍, 代月花, 徐太龙, 汪家余, 赵远洋, 陈军宁, 刘琦 2014 63 123101]
[27]	Whittle K R, Lumpkin G R, Ashbrook S E 2006 J. Solid State Chem. 179 512
[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[29]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 77 3865
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[31]	Gritsenko V A, Nekrashevich S S, Vasilev V V, Shaposhnikov A V 2009 Microelectron. Eng. 86 1866
[32]	Lee C K, Cho E, Lee H S, Hwang C S, Han S W 2008 Phys. Rev. B 78 012102
[33]	Balog M, Schieber M, Michiman M, Patai S 1977 Thin Solid Films 41 247
[34]	Chen G H, Hou Z F, Gong X G 2008 Comp. Mater. Sci. 44 46

施引文献

[1]	Kim, Kinam 2005 IEEE International Electron Devices Meeting Washington, DC, American, Dec 5-5 2005 p323
[2]	Lu C Y, Hsieh K Y, Liu R 2009 Microelectron. Eng. 86 283
[3]	Liu Q, Dou C M, Wang Y, Long S B, Wang W, Liu M, Zhang M H, Chen J N 2009 Appl. Phys. Lett. 95 023501
[4]	Chen X, Zhu Z L, Liu M 2010 Appl. Phys. Lett. 97 225513
[5]	Songpon P, Sirilux P, Supason P W 2011 ACS Appl. Mater. Interfaces 3 3691
[6]	Liu J, Zhang M H, Huo Z L, Yu Z A, Jiang D D, Wang Y, Bai J, Chen J N, Liu M 2012 China Tech. Sci. 55 888
[7]	Molas G, Bocquet M, Vianello E, Yu Z A, Jiang D D, Wang Y, Bai J, Chen J N, Liu M 2009 Microelectron. Eng. 86 1796
[8]	Larcher L, Padovani A 2010 Microelectron. Reliab. 50 1251
[9]	Lai C H, Chin A, Kao H L, Chen K M, Hong M, Kwo J, Chi C C 2006 Symposium on VLSI Technology Hawaii, American, June 13-15 2006 p54
[10]	Liu J, Wang Q, Long S B, Zhang M H, Liu M 2010 Semicond. Sci. Technol. 25 055013
[11]	You H C, Hsu T H, Ko F H, Huang J W, Lei T F 2006 IEEE Electron device letters 27 653
[12]	Hsieh C R, Lai C H, Lin B C, Lou J C, Lin K J, Lai Y L, Lai H L 2007 Electron Device and Solid-State Circuits (EDSSC 2007), Taian, Tainan, China, Dec 20-22 2007 p629
[13]	Joo M S, Cho B J, Yeo C C, Chan D S H, Whoang S J, Mathew S 2003 IEEE Trans. Electron Devices 50 2088
[14]	Wang Y Q, Gao D Y, Hwang W S, Shen C, Zhang G, Samudra G, Yeo Y C, Yoo W J 2006 IEEE International Electron Devices Meeting San Francisco, CA, American Dec 11-13 2006 p1
[15]	Tan Y N, Chim W J, Choi W K, Joo M S, Cho B J 2006 IEEE Trans. Electron Devices 53 654
[16]	Robertson J, Xiong K, Clark S J 2006 Thin Solid Films 496 1
[17]	Liu W, Cheng J, Yan C X, Li H H, Wang Y J, Liu D S 2011 Chin. Phys. B 20 107302
[18]	Umezawa N, Sato M, Shiraishi K 2008 Appl. Phys. Lett. 93 223104
[19]	Ramo D M, Shluger A L, Gabartin J L and Bersuker G 2007 Phys. Rev. Lett. 99 155504
[20]	Zhang H W, Gao B, Yu S M, Lai L, Zeng L, Sun B, Liu L F, Liu X Y, Lu J, Han R Q, Kang J F 2009 International Conference on Simulation of Semiconductor Processes and Devices San Diego, CA, American Sept 9-11 2009 p155
[21]	Zhang W, Hou Z F 2013 Phys. Status Solidi B 250 352
[22]	Foster A S, Lopez G F, Shluger A L, Nieminen R M 2002 Phys. Rev. B 65 174117
[23]	Garcia J C, Scolfaro L M R, Leite J R, Lino A T, Freire V N, Farias G A, Da Silva Jr E F 2004 Appl. Phys. Lett. 85 5022
[24]	Garcia J C, Lino A T, Scolfaro L M R, Leite J R, Freire V N, Farias G A, da Silva Jr E F 2005 27th International Conference on the Physics of Semiconductors Arizona, American, July 26-30 2005 p189
[25]	Cockayne E 2007 Phys. Rev. B 75 094103
[26]	Dai G Z, Dai Y H, Xu T L, Wang J Y, Zhao Y Y, Chen J N, Liu Q 2014 Acta Phys. Sin. 63 123101 (in Chinese) [代广珍, 代月花, 徐太龙, 汪家余, 赵远洋, 陈军宁, 刘琦 2014 63 123101]
[27]	Whittle K R, Lumpkin G R, Ashbrook S E 2006 J. Solid State Chem. 179 512
[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[29]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 77 3865
[30]	Kresse G, Furthmller J 1996 Comp. Mater. Sci. 6 15
[31]	Gritsenko V A, Nekrashevich S S, Vasilev V V, Shaposhnikov A V 2009 Microelectron. Eng. 86 1866
[32]	Lee C K, Cho E, Lee H S, Hwang C S, Han S W 2008 Phys. Rev. B 78 012102
[33]	Balog M, Schieber M, Michiman M, Patai S 1977 Thin Solid Films 41 247
[34]	Chen G H, Hou Z F, Gong X G 2008 Comp. Mater. Sci. 44 46

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