Electrical properties of ZnO/<inline-formula><tex-math id="Z-20220101164636">\begin{document}${\boldsymbol{\beta}} $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20210635_Z-20220101164636.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20210635_Z-20220101164636.png"/></alternatives></inline-formula>-Bi<sub>2</sub>O<sub>3</sub> interfaces featuring aggregation defect under external electric fields

Li Ya-Sha; Liu Shi-Chong; Liu Qing-Dong; Xia Yu; Hu Huo-Ran; Li Guang-Zhu

doi:10.7498/aps.71.20210635

Abstract

The safe operation of power equipment largely depends on the overvoltage protection level of the arrester. The ZnO varistors are widely used as the core components of the arresters in power systems because of the excellent nonlinear volt-ampere characteristics. In order to study the electrical properties of ZnO varistors under different external electric fields from the microstructure, the method of first-principles based on density functional theory (DFT) is used, and structure of ZnO/β-Bi₂O₃ interface containing zinc interstitial (Zn_i) and oxygen vacancy (V_o) defects is built. The results show that the V_o defect migrates after full relaxation. The Zn_i shifts to the interface under an external electric field. The interface energy increases rapidly after the electric field intensity has exceeded 0.1 V/Å, which means that the interaction force between the interfaces becomes larger, the distance between ZnO and β-Bi₂O₃ layers decreases, and the conductivity increases rapidly. The differential charge density, work function and Bader charge analysis method are used to calculate the barrier height at the interface, which proves that the built-in electric field is an important cause ingredient responsible for the non-linear volt-ampere characteristics of ZnO varistors. The effects of atomic orbital energy level, trap energy level and energy gap on the macroscopic conductivity of ZnO varistors are analyzed by using the method of density of states analysis. In this work are analyzed the different electrical parameters of the ZnO/β-Bi₂O₃ interface with aggregation defects by adjusting the intensity of the external electric field, and a new idea is provided for learning the electrical characteristics of ZnO varistors.

Keywords:

Authors and contacts

College of Electrical and New Energy, Three Gorge University, Yichang 443002, China

Corresponding author: Li Ya-Sha, liyasha@ctgu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51577105)

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References

[1]	李鹏, 李金忠, 崔博源, 董勤晓, 时卫东, 赵志刚 2016 高电压技术 42 1068 Google Scholar Li P, Li J Z, Cui B Y, Dong Q X, Shi W D, Zhao Z G 2016 High Voltage Eng. 42 1068 Google Scholar
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[13]	赵学童, 李建英, 李欢, 李盛涛 2012 物理学报 61 147 Google Scholar Zhao X T, Li J Y, Li H, Li S T 2012 Acta Phys. Sin. 61 147 Google Scholar
[14]	Onreabroy W, Sirikulrat N, Brown A P, Hammond C, Milne S J 2006 Solid State Ionics 177 411 Google Scholar
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[28]	张芳, 贾利群, 孙现亭, 戴宪起, 黄奇祥, 李伟 2020 物理学报 69 157302 Google Scholar Zhang F, Jia L Q, Sun X T, Dai X Q, Huang Q X, Li W 2020 Acta Phys. Sin. 69 157302 Google Scholar
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Cited By

图 1 含有缔合缺陷的ZnO(002)/β-Bi₂O₃(210)界面初始模型

Figure 1. Initial model of ZnO(002)/β-Bi₂O₃(210) interface with aggregation defects.

DownLoad: Full-Size Img PowerPoint

图 2 界面层间距收敛测试数据

Figure 2. Convergence of interfacial layer spacing test data.

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图 3 含有缔合缺陷的ZnO(002)/β-Bi₂O₃(210)界面优化模型

Figure 3. Optimization model of ZnO(002)/β-Bi₂O₃(210) interface with aggregation defects.

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图 4 ZnO/β-Bi₂O₃界面能

Figure 4. Interface energy of ZnO/β-Bi₂O₃.

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图 5 ZnO/β-Bi₂O₃体系HOMO与LUMO能量

Figure 5. HOMO and LUMO energy of ZnO/β-Bi₂O₃.

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图 6 差分电荷密度　(a) 电场强度为0 V/Å; (b) 电场强度为0.1 V/Å; (c) 电场强度为0.25 V/Å

Figure 6. Differential charge density: (a) Electric field strength is 0 V/Å; (b) electric field strength is 0.1 V/Å; (c) electric field strength is 0.25 V/Å.

DownLoad: Full-Size Img PowerPoint

图 7 界面的肖特基势垒高度

Figure 7. Schottky barrier height of the interface.

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图 8 沿着z轴方向的平均功函数

Figure 8. Average work function along the z axis.

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图 9 界面的态密度和分波态密度　(a) 电场强度为0 V/Å; (b)电场强度为0.1 V/Å; (c)电场强度为0.25 V/Å

Figure 9. Interface density of states and partial density of states: (a) Electric field strength is 0 V/Å; (b) electric field strength is 0.1 V/Å; (c) electric field strength is 0.25 V/Å.

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表 1 界面结构晶格失配度

Table 1. Interfacial structure lattice mismatch.

	U/Å	V/Å
ZnO(002)	5.628	16.246
Bi₂O₃(210)	5.630	17.307
晶格失配度/%	0.018	3.160

DownLoad: CSV

表 2 不同电场下Bader电荷分析

Table 2. Bader charge analysis with different electric fields.

Layer	Species	Electric field/(V·Å^–1)·	Total/e	Charge/e
ZnO	Zn	0	339.845	32.155
		0.10	340.959	31.041
		0.25	340.805	31.195
	O	0	211.328	–31.328
		0.10	209.399	–29.399
		0.25	210.394	–30.394
β–Bi₂O₃	Bi	0	158.342	21.658
		0.10	160.337	19.663
		0.25	159.098	20.902
	O	0	136.486	–22.486
		0.10	135.304	–21.304
		0.25	135.703	–21.703

DownLoad: CSV

[1]	李鹏, 李金忠, 崔博源, 董勤晓, 时卫东, 赵志刚 2016 高电压技术 42 1068 Google Scholar Li P, Li J Z, Cui B Y, Dong Q X, Shi W D, Zhao Z G 2016 High Voltage Eng. 42 1068 Google Scholar
[2]	韩先才, 孙昕, 陈海波, 邱宁, 吕铎, 王宁华, 王晓宁, 张甲雷 2020 中国电机工程学报 40 4371 Google Scholar Han X C, Sun X, Chen H B, Qiu N, Lv D, Wang N H, Zhang J L 2020 Chin. Soc. Elec. Eng. 40 4371 Google Scholar
[3]	陈家宏, 赵淳, 谷山强, 向念文, 王宇, 雷梦飞 2016 高电压技术 42 3361 Google Scholar Chen J H, Zhao C, Gu S Q, Xiang N W, Wang Y, Lei M F 2016 High Voltage Eng. 42 3361 Google Scholar
[4]	何金良, 刘俊, 胡军, 龙望成 2011 高电压技术 37 634 Google Scholar He J L, Liu J, Hu J, Long W C 2011 High Voltage Eng. 37 634 Google Scholar
[5]	Finnis M W 1996 Phys. Condens. Matter 8 5811 Google Scholar
[6]	刘建科, 陈永佳, 崔永宏, 韩晨, 张诚, 范亚红, 梁楚轩 2016 硅酸盐学报 44 1736 Google Scholar Liu J K, Chen Y J, Cui Y H, Han C, Zhang C, Fan Y H, Liang C X 2016 Chin Ceram Soc. 44 1736 Google Scholar
[7]	Wang F G, Lv M S, Pang Z Y, Yang T L, Dai Y, Han S H 2008 Appl. Surf. Sci. 254 6983 Google Scholar
[8]	Huang W G, Cai J, Hu J, Zhu J F, Yang F, Bao X 2021 Chin. J. Catal. 42 971 Google Scholar
[9]	孟鹏飞, 胡军, 邬锦波, 何金良 2017 中国电机工程学报 37 7377 Google Scholar Meng P F, Hu J, Wu J B, He J L 2017 Chin. Soc. Elec. Eng. 37 7377 Google Scholar
[10]	黄炳铨, 周铁戈, 吴道雄, 张召富, 李百奎 2019 物理学报 68 246301 Google Scholar Huang B Q, Zhou T G, Wu D X, Zhang Z F, Li B K 2019 Acta Phys. Sin. 68 246301 Google Scholar
[11]	Skidan B S, Maung Maung M’int 2007 Glass Ceram. 64 31 Google Scholar
[12]	孟鹏飞, 刘政, 曹伟, 杜传报, 周凯, 胡军 2021 中国电机工程学报 41 1588 Google Scholar Meng P F, Liu Z, Cao W, Du C B, Zhou K, Hu j 2021 Chin. Soc. Elec. Eng. 41 1588 Google Scholar
[13]	赵学童, 李建英, 李欢, 李盛涛 2012 物理学报 61 147 Google Scholar Zhao X T, Li J Y, Li H, Li S T 2012 Acta Phys. Sin. 61 147 Google Scholar
[14]	Onreabroy W, Sirikulrat N, Brown A P, Hammond C, Milne S J 2006 Solid State Ionics 177 411 Google Scholar
[15]	徐彭寿, 孙玉明, 施朝淑, 徐法强, 潘海斌 2001 中国科学(A辑) 04 358 Google Scholar Xu P S, Sun Y M, Shi C S, Xu F Q, Pan H B 2001 Sci. China, Ser. A Math. 04 358 Google Scholar
[16]	徐彭寿, 孙玉明, 施朝淑, 徐法强, 潘海斌 2002 红外与毫米波学报 S1 91 Xu P S, Sun Y M, Shi C S, Xu F Q, Pan H B 2002 J. Infrared Millimeter Waves S1 91 (in Chinese)
[17]	李亚莎, 黄太焕, 谢云龙, 徐程, 刘国成 2019 原子与分子物理学报 36 1003 Google Scholar Li Y S, Huang T H, Xu C, Liu G C 2019 J. At. Mol. Phys. 36 1003 Google Scholar
[18]	成鹏飞, 李盛涛, 李建英 2010 物理学报 59 560 Google Scholar Cheng P F, Li S T, Li J Y 2010 Acta Phys. Sin. 59 560 Google Scholar
[19]	Li P, Chen Z H, Yao P, Zhang F J, Wang J W, Song Y, Zuo X 2019 Appl. Surf. Sci. 483 231 Google Scholar
[20]	马昌敏, 刘廷禹, 常秋香, 罗国胤 2016 高等学校化学学报 37 932 Google Scholar Ma C M, Liu T Y, Chang Q X, Luo G Y 2016 Chem. J. Chin. Univ. 37 932 Google Scholar
[21]	Eda K 1982 Materials Research Society Symposia Proceedings, Grain Boundaries in Semiconductors 05 381
[22]	张宁 2018 硕士学位论文 (贵州: 贵州大学) Zhang N 2018 M. S. Thesis (Guizhou: Guizhou University) (in Chinese)
[23]	Slavko Bernik, Cheng L H, Matejka Podlogar, Li G R 2018 Ceramics-Silikáty 62 8 Google Scholar
[24]	Gupta T K, Carlson W G 1982 Appl. Phys. 53 7401 Google Scholar
[25]	卢天, 陈飞武 2012 物理化学学报 28 1 Google Scholar Lu T, Chen F W 2012 Acta Phys. -Chem. Sin. 28 1 Google Scholar
[26]	王倩, 屠幼萍, 丁立健, 琚泽立 2011 中国科学: 技术科学 41 1128 Google Scholar Wang Q, Tu Y P, Ding L J, Ju Z L 2011 Sci. Sin. (Technologica) 41 1128 Google Scholar
[27]	Cheng C L, He J L, Hu J 2012 Appl. Phys. Lett. 101 173508 Google Scholar
[28]	张芳, 贾利群, 孙现亭, 戴宪起, 黄奇祥, 李伟 2020 物理学报 69 157302 Google Scholar Zhang F, Jia L Q, Sun X T, Dai X Q, Huang Q X, Li W 2020 Acta Phys. Sin. 69 157302 Google Scholar
[29]	成鹏飞, 李盛涛, 焦兴六 2006 物理学报 55 4253 Google Scholar Cheng P F, Li S T, Jiao X L 2006 Acta Phys. Sin. 55 4253 Google Scholar
[30]	Kang J, Wu F M, Li J B 2012 J. Phys. Condens. Matter 24 165301 Google Scholar
[31]	Francis Opoku, Penny Poomani Govender 2019 Mater. Chem. Phys. 224 107 Google Scholar

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Electrical properties of ZnO/${\boldsymbol{\beta}} $-Bi₂O₃ interfaces featuring aggregation defect under external electric fields

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Corresponding author: Li Ya-Sha, liyasha@ctgu.edu.cn

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Electrical properties of ZnO/${\boldsymbol{\beta}} $-Bi2O3 interfaces featuring aggregation defect under external electric fields

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Corresponding author: Li Ya-Sha, liyasha@ctgu.edu.cn

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Electrical properties of ZnO/${\boldsymbol{\beta}} $-Bi₂O₃ interfaces featuring aggregation defect under external electric fields