First principles study of effect of vaiable component Al on HfO<sub>2</sub> resistance

Dai Guang-Zhen; Jiang Yong-Zhao; Ni Tian-Ming; Liu Xin; Lu Lin; Liu Qi

doi:10.7498/aps.68.20181995

Abstract

In order to improve the resistance properties of HfO₂ and increase the consistency and uniformity of conductive filaments formed by oxygen vacancies (VO), the first-principles calculation method based on density functional theory is used to study the micro-properties of Al-doped HfO₂ resistive materials. The results show that the interval Al (Int-Al) is more suitable for being incorporated into HfO₂, and the closer to the relative position of VO the Int-Al, the faster the convergence rate of the resistive material tends to be stable, and the smaller the formation energy. The effects of different Int-Al concentrations on the formation of HfO₂ supercells with VO defects show that when the concentration of doped Int-Al is 4.04%, the fractional charge state density map can form relatively good charge channels. The maximum and critical equipotential surface values are highest, which is conducive to improving the consistency and uniformity of the formation of conductive filaments in HfO₂ resistive materials. The calculation of energy formation shows that the change is slow when the concentration of Int-Al is lower than 4.04%. When the concentration of Int-Al is higher than 4.04%, the abnormal increase occurs, which indicates that the defect system becomes more and more difficult to form with the increase of the concentration of Int-Al. The introduction of the impurity and the VO defect destroy the original complete crystal structure, which causes the position of the atoms around the impurity to shift, and the valence electron orbit and the energy level of the crystal are changed, and the distribution of the internal charges of the HfO₂ defect system is affected. In order to study the effect of the change of the lattice structure on the formation of the VO conductive filament, the VASP software package is used to calculate the relative ratio of the atoms in the lattice structure of the HfO₂ defect system as the reference and the relative ratio of the HfO₂ defect system after the optimizing the lattice structure. Further study of the change of lattice structure, when the concentration of doped Int-Al is 4.04%, shows that the defect formation energy decreases significantly, which is conducive to the formation of perfect conductive channel. The conductive channel has a certain reference significance for improving the performance of HfO₂ based resistive variable memory materials.

Keywords:

Authors and contacts

1.
College of Electrical Engineering, Anhui Polytechnic University, Wuhu 241000, China
2.
Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029, China

Corresponding author: Jiang Yong-Zhao, 1215032409@qq.com

Funds: Project supported by the Higher Education Foundation of Anhui Province, China (Grant No. KZ00216022), the Research start-up Fund of Anhui University of Engineering, China (Grant No. 2018YQQ007), and the National Natural Science Foundation of China (Grant Nos. 61306108, 61172131, 61271377).

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References

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Cited By

图 1 HfO₂缺陷超胞模型　(a) Sub-Al掺杂到含有VO的HfO₂; (b)—(f) Int-Al掺杂含有VO的HfO₂, 掺杂Int-Al的个数分别为1—5

Figure 1. HfO₂ defect supercell model: (a) Sub-Al doping into HfO₂ containing VO; (b)−(f) Int-Al doping into HfO₂ containing VO, the number of Int-Al is 1 to 5.

DownLoad: Full-Size Img PowerPoint

图 2 杂质Al的形成能 (插图中显示了杂质Al的存在方式, 虚线圆表示失去一个O原子后形成的VO)

Figure 2. Formation energy of impurity Al, The illustration shows the existence of impurity Al. The dotted circle indicates the formation after losing an O atom.

DownLoad: Full-Size Img PowerPoint

图 3 VO缺陷HfO₂体系中Int-Al形成能 (插图显示了Int-Al与VO不同间距的分波电荷态密度)

Figure 3. Int-Al formation energy in VO deficient HfO₂ system, the illustration shows the partial wave charge density of Int-Al and VO at different pitches.

DownLoad: Full-Size Img PowerPoint

图 4 不同浓度Int-Al体系的分波电荷态密度图　(a) 1.04%; (b) 2.06%; (c) 3.06%; (d) 4.04%; (e) 5%

Figure 4. The partial wave charge density of Int-Al systems with different concentrations: (a) 1.04%; (b) 2.06%; (c) 3.06%; (d) 4.04%; (e) 5%.

DownLoad: Full-Size Img PowerPoint

图 5 变组分Int-Al掺杂VO缺陷HfO₂体系的分波电荷密度等势面值, 插图为Int-Al与VO共掺时的形成能

Figure 5. The partial wave charge density equipotential surface value of variable component Int-Al doped VO defect HfO₂ system. The illustration shows the formation energy of Int-Al and VO co-doping.

DownLoad: Full-Size Img PowerPoint

图 6 HfO₂缺陷超胞晶格结构不变的分波电荷态密度

Figure 6. The partial wave charge density of in HfO₂ defect supercell lattice with invariant lattice structure.

DownLoad: Full-Size Img PowerPoint

表 1 m-HfO₂晶格参数

Table 1. m-HfO₂ lattice constants.

晶格参数	ɑ/nm	b/nm	c/nm	β/(°)
计算值^[38]	0.5137	0.51950	0.53090	99.7760
实验值^[³⁹^]	0.5119	0.51690	0.52970	99.1800
本文扩展超胞	1.0236	1.03714	1.05682	99.3523
本文原胞(= 超胞晶格参数/20)	0.5118	0.51857	0.52841	99.3523

DownLoad: CSV

map

[1]	赵强 2013 硕士学位论文 (安徽: 安徽大学) Zhao Q 2013 M. S. Thesis (Anhui: Anhui University) (in Chinese)
[2]	张文博, 王华, 许积文, 刘国保, 谢航, 杨玲 2018 材料导报 32 1932 Google Scholar Zhang W B, Wang H, Xu J W, Liu G B, Xie H, Yang L 2018 Mater. Rev. 32 1932 Google Scholar
[3]	杨龙康 2014 硕士学位论文 (西安: 西安电子科技大学) Yang L K 2014 M. S. Thesis (Xian: Xi'an University of Science and Technology) (in Chinese)
[4]	王源, 贾嵩, 甘学温 2011 北京大学学报 47 565 Google Scholar Wang Y, Jia S, Gan X W 2011 Acta Sci. Natur. Univ. Pekinensis 47 565 Google Scholar
[5]	Frascaroli J, Volpe F G, Brivio S, Spiga S 2015 Microelectron. Eng. 147 104 Google Scholar
[6]	Hou T H, Lin K L, Shieh J, Lin J H, Chou C T, Lee Y J 2011 Appl. Phys. Lett. 98 771
[7]	李晓燕, 李颖弢, 高晓平, 陈传兵, 韩根亮 2018 科学通报 63 2954 Li X Y, Li Y T, Gao X P, Chen C B, Han G L 2018 Chin. Sci. Bull. 63 2954
[8]	郭家俊, 董静雨, 康鑫, 陈伟, 赵旭 2018 67 063101 Google Scholar Guo J J, Dong J Y, Kang X, Chen W, Zhao X 2018 Acta Phys. Sin. 67 063101 Google Scholar
[9]	殷一民, 程海峰, 刘东青, 张朝阳 2016 电子元件与材料 35 9 Yin Y M, Cheng H F, Liu D Q, Zhang Z Y 2016 Electron. Compon. Mater. 35 9
[10]	张志超, 王芳, 吴仕剑, 李毅, 弭伟, 赵金石, 张楷亮 2018 67 057301 Google Scholar Zhang Z C, Wang F, Wu S J, Li Y, Mi W, Zhao J S, Zhang K L 2018 Acta Phys. Sin. 67 057301 Google Scholar
[11]	张颖, 龙世兵, 刘明 2017 物理 46 645 Google Scholar Zhang Y, Long S B, Liu M 2017 Physics 46 645 Google Scholar
[12]	赵远洋 2015 硕士学位论文 (安徽: 安徽大学) Zhao Y Y 2015 M. S. Thesis (Anhui: Anhui University) (in Chinese)
[13]	Xue K H, Blaise P, Fonseca L R C, Nishi Y 2013 Phys. Rev. Lett. 110 065502 Google Scholar
[14]	刘森, 刘琦 2016 国防科技 37 4 Liu S, Liu Q 2016 Natl. Def. Sci. Technol. 37 4
[15]	Wang Z, Zhu W G, Du A Y, Wu L, Fang Z, Tran X A 2012 IEEE Trans. Electron Devices 59 1203 Google Scholar
[16]	Wei W, Chuai X, Lu N, Wang Y, Li M, Ye C, Liu M 2017 International Conference on Simulation of Semiconductor Processes and Devices Kamakura, Japan, September 7−9, 2017 p21
[17]	Magyari-Köpe B, Dan D, Liang Z, Nishi Y 2016 International Symposium on Vlsi Technology, Systems and Application Hsinchu, Taiwan, April 25−27, 2016 p1
[18]	Yang J, Dai Y, Lu S, Jiang X, Wang F, Chen J 2017 J. Semicond. 38 100
[19]	Zhao Q, Zhou M X, Zhang W, Liu Q, Li X F, Liu M, Dai Y H 2013 J. Semicond. 34 032001 Google Scholar
[20]	Wei X D, Huang H, Ye C, Wei W, Zhou H, Chen Y, Zhang R L, Zhang L, Xia Q 2019 J. Alloys Compd. 775 1301 Google Scholar
[21]	代广珍, 罗京, 汪家余, 杨金, 蒋先伟, 刘琦, 代月花, 陈军宁 2014 功能材料 45 15023 Google Scholar Dai G Z, Luo J, Wang J Y, Yang J, Jiang X W, Liu Q, Dai Y H, Chen J N 2014 J. Funct. Mater. 45 15023 Google Scholar
[22]	Alayan M, Vianello E, Padovani A, Salvo B D, Larcher L, Perniola L 2017 IEEE Des. Test 34 23
[23]	Gao B, Zhang H W, Yu S, Sun B, Liu L F, Liu X Y, Wang Y, Han R Q, Kang J F, Yu B, Wang Y Y 2009 Vlsi Technology Symposium on Kamakura Japan, September 7-9, 2009 p30
[24]	杨金 2014 博士学位论文 (安徽: 安徽大学) Yang J 2014 Ph. D. Dissertation (Anhui: Anhui University) (in Chinese)
[25]	Xie H W, Wang M, Kurunczi P, Erokhin Y, Liu Q, Lv H B, Li Y T, Long S B, Liu S, Liu M 2012 Am. Inst. Phys. 1496 26
[26]	Zhang H, Liu L, Gao B, Qiu Y 2011 Appl. Phys. Lett. 98 093509
[27]	Tan T T, Gao A, Zha G Q 2018 Superlattices Microstruct. 121 38 Google Scholar
[28]	Zhao L, Clima S, Magyariköpe B, Jurczak M, Nishi Y 2015 Appl. Phys. Lett. 107 013504 Google Scholar
[29]	李丛飞, 傅兴华, 李良荣, 赵海臣 2014 微纳电子技术 51 24 Li C F, Fu X H, Li L R, Zhao H C 2014 Micronanoelectronic Technol. 51 24
[30]	Lu L, Liu Y H, Dai G Z, Zhang Y, Ding G G, Liu Q 2018 Optik 164 72 Google Scholar
[31]	代广珍, 蒋先伟, 徐太龙, 刘琦, 陈军宁, 代月花 2015 64 033101 Google Scholar Dai G Z, Jiang X W, Xu T L, Liu Q, Chen J N, Dai Y H 2015 Acta Phys. Sin. 64 033101 Google Scholar
[32]	庞华, 邓宁 2014 63 147301 Google Scholar Pang H, Deng N 2014 Acta Phys. Sin. 63 147301 Google Scholar
[33]	罗岚, 熊志华, 周耐根 2016 材料导报 30 149 Luo L, Xiong Z H, Zhou N G 2016 Mater. Rev. 30 149
[34]	蒋先伟, 陈军宁, 金波, 王菲菲, 鲁世斌 2016 合肥工业大学学报 39 934 Google Scholar Jiang X W, Chen J N, Jin B, Wang F F, Lu S B 2016 J. Hefei Univ. Tech. 39 934 Google Scholar
[35]	汪家余, 赵远洋, 徐建彬, 代月花 2014 63 053101 Google Scholar Wang J Y, Zhao Y Y, Xu J B, Dai Y H 2014 Acta Phys. Sin. 63 053101 Google Scholar
[36]	蒋先伟, 鲁世斌, 代广珍, 汪家余, 金波, 陈军宁 2015 64 213102 Google Scholar Jiang X W, Lu S B, Dai G Z, Wang J Y, Jin B, Chen J N 2015 Acta Phys. Sin. 64 213102 Google Scholar
[37]	代月花, 潘志勇, 陈真, 王菲菲, 李宁, 金波, 李晓风 2016 65 073101 Google Scholar Dai Y H, Pan Z Y, Chen Z, Wang F F, Li N, Jin B, Li X F 2016 Acta Phys. Sin. 65 073101 Google Scholar
[38]	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 & Devices San Diego, California, September 9−11, 2009 p155
[39]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[40]	贾晓伟, 王敏 2018 材料导报 32 500 Jia X W, Wang M 2018 Mater. Rev. 32 500
[41]	李春萍, 陈鑫, 张宝林 2015 材料导报 39 159 Google Scholar Li C P, Chen X, Zhang B L 2015 Mater. Rev. 39 159 Google Scholar
[42]	侯清玉, 赵春旺, 李继军, 王钢 2011 60 047104 Google Scholar Hou Q Y, Zhao C W, Li J J, Wang G 2011 Acta Phys. Sin. 60 047104 Google Scholar
[43]	Dai Y H, Zhao Y Y, Wang J Y, Xu J B, Yang F 2015 AIP Adv. 5 017133 Google Scholar
[44]	Zhao Y Y, Wang J Y, Xu J B, Yang F, Liu Q, Dai Y H 2014 J. Semicond. 35 25
[45]	蒋先伟, 代广珍, 鲁世斌, 汪家余, 代月花, 陈军宁 2015 64 091301 Google Scholar Jiang X W, Dai G Z, Lu S B, Wang J Y, Dai Y H, Chen J N 2015 Acta Phys. Sin. 64 091301 Google Scholar

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Vol. 68, Issue 11 - 2019-06-05

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First principles study of effect of vaiable component Al on HfO₂ resistance

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First principles study of effect of vaiable component Al on HfO2 resistance

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First principles study of effect of vaiable component Al on HfO₂ resistance