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采用基于MS(Materials Studio)软件和密度泛函理论的第一性原理方法, 研究了HfO2 俘获层的电荷俘获式存储器(Charge Trapping Memory, CTM)中电荷的保持特性以及耐擦写性. 在对单斜晶HfO2中四配位氧空位(VO4) 缺陷和VO4 与Al替位Hf掺杂的共存缺陷体(Al+VO4)两种超晶胞模型进行优化之后, 分别计算了其相互作用能、形成能、Bader电荷、态密度以及缺陷俘获能. 相互作用能和形成能的计算结果表明共存缺陷体中当两种缺陷之间的距离为2.216 时, 结构最稳定、缺陷最容易形成; 俘获能计算结果表明, 共存缺陷体为双性俘获, 且与VO4缺陷相比, 俘获能显著增大; Bader电荷分析表明共存缺陷体更有利于电荷保持; 态密度的结果说明共存缺陷体对空穴的局域能影响较强; 计算两种模型擦写电子前后的能量变化表明共存缺陷体的耐擦写性明显得到了改善. 因此在HfO2俘获层中可以通过加入Al杂质来改善存储器的保持特性和耐擦写性. 本文的研究可为改善CTM数据保持特性和耐擦写性提供一定的理论指导.In this work, the first-principles method based on materials studio(a soft ware) and the density functional theory is used to invesigate the properties of charge reflention and charge endurance in HfO2 as a trapping layer in charge trapping memory (CTM). Two supercell models are optimized for the monoclinic HfO2, separately. One contains a four-fold-coordinated O vacancy defect (VO4), and the other is a co-doped composite defect consisting of a VO4 and an Al atom. Interaction energies, formation energies, Bader charge, density of states and trapping energy are calculated for the two models. According to the calculated results of interaction energies and formation energies, it is found that the structure is the most stable and the defect is the most easily formed when the distance between the two kinds of defects is of 2.216 in the co-doped composite defect system. The trapping energy results show that the co-doped composite defect system can trap both electrons and holes. Moreover, the trapping ability of the co-doped composite defect is enhanced significantly as compared with the VO4 defect. Bader charge analysis shows that the co-doped composite defect system provides a more preflerable site for the charge reflention. Calculations of the density of states show that the co-doped composite defect system has a strong effect on the trapping energy of holes. Calculated energy changes after program/erase cycles show that the endurance is improved obviously in the co-doped composite defect system. In conclusion, the date reflention and endurance in the trapping layer of monoclinic HfO2 can be improved by doping of the substitutional impurity Al. This work may provide a theoretical guidance for performance improvement with respect to the date reflention and endurance of CTM.
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Keywords:
- charge trapping memory /
- co-doped composited defect system /
- oxygen vacancy /
- the first-principles
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[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26] Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 77 3865
[27] Deng S H, Jiang Z L 2014 Acta Phys. Sin. 63 077101 (in Chinese) [邓胜华, 姜志林 2014 63 077101]
[28] Deng N, Pang H, Wu W 2014 Chin. Phys. B 23 107306
[29] Queisser H J, Haller E E 1998 Science 281 945
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[1] Jin L, Zhang M H, Huo Z L, Yu Z A, Jiang D D, Wang Y, Bai J, Chen J N, Liu M 2012 Sci. China Tech. Sci. 55 888
[2] Wang J Y, Zhao Y Y, Xu J B, Dai Y H 2014 Acta Phys. Sin. 63 053101 (in Chinese) [汪家余, 赵远洋, 徐建彬, 代月花 2014 63 053101]
[3] Sabina S, Francesco D, Alessio L, Gabriele C, Olivier S 2012 Appl. Phys. Exp. 5 021102
[4] Lee C H, Hur S H, Shin Y C, Choi J H, Park D G, Kim K 2005 Appl. Phys. Lett. 86 152908
[5] Tan Y N, Chim W K, Choi W K, Joo M S, Cho B J 2006 IEEE Trans. Electron Devices 53 654
[6] Chang M, Hasan M, Jung S, Park H, Jo M, Choi H, Kwon M, Hwang H, Choi S 2007 Microelectron. Eng. 84 2002
[7] Yang H J, Cheng C F, Chen W B, Lin S H, Yeh F S, McAlister S P, Chin A 2008 IEEE Trans. Electron Devices 55 1417
[8] Tan Y N, Chim W K, Cho B J, Choi W K 2004 IEEE Trans. Electron Devices 51 1143
[9] Lai C H, Chin A, Kao H L, Chen K M, Hong M, Kwo J, Chi C C 2006 VLSI Symp. Tech. Dig. 44
[10] Wu J Y, Chen Y T, Lin M H, Wu T B 2010 IEEE Electron Dev. Lett. 31 993
[11] Tsai P H, Chang-Liao K S, Liu C Y, Wang T K, Tzeng P J, Lin C H, Lee L S, Tsai M J 2008 IEEE Electron Dev. Lett. 29 265
[12] Zhang H W, Gao B, Sun B, Chen G P, Zeng L, Liu L F 2010 Appl. Phys. Lett. 96 123502
[13] Lan X X, Ou X, Cao Y Q, Tang S Y, Gong C J, Xu B, Xia Y D, Yin J, Li A D, Yan F, Liu Z G 2013 J. Appl. Phys. 114 044104
[14] Hou Z F, Gong X G, Li Q 2009 J. Appl. Phys. 106 014104
[15] Zhou P L, Zheng S K, Tian Y, Zhang S M, Shi R Q, He J F, Yan X B 2014 Acta Phys. Sin. 63 053102 (in Chinese) [周鹏力, 郑树凯, 田言, 张塑铭, 史茹倩, 何静芳, 闫小兵 2014 63 053102]
[16] Zhang W, Hou Z F 2012 Phys. Status Solidi B 250 1
[17] Matsunaga K, Tanaka T and Yamamoto T, Ikuhara Y 2003 Phys. Rev. B 68 085110
[18] Tan T T, Chen X, Guo T T, Liu Z T 2013 Chinese J. Struct. Chem. 32 1013
[19] Van de Walle C G, Neugebauer J 2004 Appl. Phys. 95 3851
[20] Gritsenko V A, Nekrashevich S S, Vasilev V V, Shaposhnikow A V 2009 Microelectron. Eng. 86 1866
[21] Lee C K, Cho E, Lee H S, Hwang C, Han S 2008 Phys. Rev. B 78 012102
[22] Whittle K R, Lumpkin G R, Ashbrook S E 2006 J. Solid State Chem. 179 512
[23] Zhang B X, Chen J H, Wei Q 2012 Molecular Simulation and Calculation for Doped Material (Beijing: Science Press) p25 (in Chinese) [张培新, 陈建华, 魏群 2012 掺杂材料分子模拟与计算 (北京: 科学出版社) 第25页]
[24] Kresse G, Furthmller J 1996 Comp. Mater. Sci. 6 15
[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26] Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 77 3865
[27] Deng S H, Jiang Z L 2014 Acta Phys. Sin. 63 077101 (in Chinese) [邓胜华, 姜志林 2014 63 077101]
[28] Deng N, Pang H, Wu W 2014 Chin. Phys. B 23 107306
[29] Queisser H J, Haller E E 1998 Science 281 945
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