In<sub>2</sub>Se<sub>3</sub>薄膜的掺杂效应及其纳米带铁电性

黄鸿飞; 姚杨; 姚承君; 郝翔; 吴银忠

doi:10.7498/aps.71.20220654

摘要

低维材料的铁电性一直是凝聚态物理和材料科学领域的研究热点, 在新型纳米电子器件的设计和应用等方面有重要的潜在应用和学术价值. 本文基于密度泛函理论的第一性计算, 以实验上已经验证的二维铁电材料In₂Se₃薄膜为出发点, 研究了二维In₂Se₃薄膜的掺杂效应和In₂Se₃纳米带的铁电性. 结果发现铁电性和金属性在静电掺杂的In₂Se₃薄膜中可以稳定共存, 且电子掺杂会同时增强面内和面外极化, 空穴掺杂可以增强面外极化, 但抑制面内极化, 从原子结构畸变和电子结构等角度详细解释了载流子掺杂对薄膜面内极化和面外极化的影响以及物理机制. 针对In₂Se₃纳米带的研究, 发现一维铁电性可以在In₂Se₃纳米线中存在, 计算并给出了纳米带的局域极化分布和带隙, 拟合了带隙和纳米带宽度之间满足$E_{\text{g}}^{{\text{NR}}} \text- 1/{w^2}$标度关系. 以期此研究可为拓宽二维铁电薄膜及其纳米结构的应用提供理论指导.

关键词:

Abstract

Ferroelectricity and nanostructure in low-dimensional material are a research hotspot in the condensed matter physics and material science, The low-dimensional material is significant for the application and desig of nano-electronic devices. Based on the density functional theory, the In₂Se₃ monolayer, whose two-dimensional ferroelectricity has already been confirmed in experiment, is selected, and the ferroelectricity in the doped film and its nanoribbons are investigated. It is found that the ferroelectricity and the conductivity can coexist in the doped monolayer, and the electron doping enhances both the in-plane polarization (P_IP) and the out-of-plane polarization (P_OOP), while the P_IP is enhanced and P_OOP is depressed in the case of hole doping. The mechanism of the variation of polarization in the doped film is discussed on the basis of atomic distortions and electronic structures. As the In₂Se₃ nanoribbons are concerned, the one-dimensional ferroelectricity can be found in the In₂Se₃ nanowire, and the local polarization distribution within In₂Se₃ nanoribbons and its band gap are calculated and discussed. Furthermore, the scaling law between the band gap and the width of nanoribbon is obtained by fitting the numerical results. It is expected that our study can broaden the application scope of 2D ferroelectric films and its nanostructures.

Keywords:

作者及机构信息

江苏省微纳热流技术与能源应用重点实验室, 苏州科技大学物理科学与技术学院, 苏州　215009

通信作者: 吴银忠, yzwu@usts.edu.cn

基金项目: 国家自然科学基金(批准号: 11274054)和江苏省研究生科研创新计划(批准号: KYCX21-3004) 资助的课题.

Authors and contacts

Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, and School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou 215009, China

Corresponding author: Wu Yin-Zhong, yzwu@usts.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11274054) and the Postgraduate Research and Practice Innovation Program of Jiangsu Province (Grant No. KYCX21-3004).

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施引文献

图 1 α-In₂Se₃单层薄膜结构示意图, 其中P_IP表示面内极化, P_OOP表示面外极化, dr和dl表示铁电相的中间层Se₂原子在面外和面内方向偏移顺电相的位移

Fig. 1. Structure of ferroelectric α-In₂Se₃ monolayer, where P_IP stands for the in-plane polarization, and P_OOP denotes the out-of-plane polarization, dr and dl are the distortions of Se₂ atom along the out-of-plane and in-plane directions, respectively.

下载: 全尺寸图片幻灯片

图 2 In₂Se₃纳米带示意图　(a) 整体图; (b) 俯视图, w表示纳米带的宽度; (c) 侧视图

Fig. 2. Illustration of In₂Se₃ nanoribbon, (a) Over view; (b) top view, w denotes the width of the nanoribbon; (c) side view.

下载: 全尺寸图片幻灯片

图 3 In₂Se₃薄膜的极化随掺杂浓度的变化　(a)电子掺杂; (b)空穴掺杂

Fig. 3. The in-plane and out-of-plane polarization of In₂Se₃ monolayer as a function of doping concentration for the case of (a) electron doping and (b) hole doping.

下载: 全尺寸图片幻灯片

图 4 掺杂In₂Se₃薄膜的电子态密度轨道投影图v(a)未掺杂, (b)电子掺杂n_e = 0.3, (c)空穴掺杂n_h = 0.3, 图中垂直的短划线表示费米面的位置, (b)和(c)中插图分别是导带底和价带顶的DOS放大图

Fig. 4. Projected-DOS of doped In₂Se₃ monolayers: (a)Non-doping; (b) electron doping n_e = 0.3; (c) hole doping n_h = 0.3, and the dashed line indicates the Fermi level, the inserts in (b) and (c) are the enlarged images near the CBM and VBM, respectively.

下载: 全尺寸图片幻灯片

图 5 纳米带极化随纳米带宽度变化曲线

Fig. 5. Polarization of In₂Se₃ nanoribbons as a function of the width.

下载: 全尺寸图片幻灯片

图 6 In₂Se₃面内晶格常数a和厚度t随纳米带宽度w变化曲线

Fig. 6. The in-plane lattice constant a and the thickness t of In₂Se₃ nanoribbon as a function of the width w.

下载: 全尺寸图片幻灯片

图 7 纳米带极化分布图(纳米带宽度分别为 1 u. c., 2 u. c., 3 u. c. 和 4 u. c.), 其中平面内极化大小和方向用矢量表示. 垂直平面的极化大小用颜色来表示, 且负号代表面外极化方向朝下, 正号代表面外极化朝上

Fig. 7. Distribution of polarization within In₂Se₃ nanoribbon with different width (w = 1 u.c., 2 u.c., 3 u.c. and 4 u.c.), where the magnitude and the direction of P_IP are indicated by vector, the magnitude of P_OOP is described by different color, and the positive value of P_OOP denotes the up direction and negative value denotes the down direction.

下载: 全尺寸图片幻灯片

图 8 In₂Se₃纳米带带隙随纳米带宽度的变化曲线, 图中水平短划线(黑色)是薄膜的带隙, 实线(红色)是拟合曲线

Fig. 8. Band gap of In₂Se₃nanoribbon as a function of the width of nanoribbon, where the dashed line denotes the band gap of monolayer, and the red solid line is the fitted curve.

下载: 全尺寸图片幻灯片

[1]	Junquera J, Ghosez P 2003 Nature 422 506 Google Scholar
[2]	胡婷, 阚二军 2018 物理学报 67 157701 Google Scholar Hu T, Kan E J 2018 Acta Phys. Sin. 67 157701 Google Scholar
[3]	Hu T, Kan E J 2019 WIREs Comput. Mol. Sci. 9 e1409 Google Scholar
[4]	Wu M H, Puru J 2018 WIREs Comput. Mol. Sci. 8 e1365 Google Scholar
[5]	Guan Z, Hu H, Shen X W, Xiang P H, Zhong N, Chu J H, Duan C G 2019 Adv. Electron. Mater. 6 1900818 Google Scholar
[6]	Yuan Z L, Sun Y, Wang D, Chen K Q, Tang L M 2021 J. Phys. Condens. Matter 33 403003 Google Scholar
[7]	Shang J, Tang X, Kou L Z 2020 WIREs Comput. Mol. Sci. 11 e1496 Google Scholar
[8]	Liu Z, Deng L J, Peng B 2021 Nano Res. 14 1802 Google Scholar
[9]	Qiao H, Wang C, Woo Seok C, Min Hyuk P, Yunseok K 2021 Mater. Sci. Eng. R 145 100622 Google Scholar
[10]	吴银忠, 黄鸿飞, 卢美辰, 孙智征 2020 苏州科技大学学报 (自然科学版) 37 1 Google Scholar Wu Y Z, Huang H F, Lu M C, Sun Z Z 2020 J. Suzhou Univ. of Sci. Tech. (Natural Science Edition) 37 1 Google Scholar
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[13]	Yang Q, Wu M, Li J 2018 J. Phys. Chem. Lett. 9 7160 Google Scholar
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[24]	Mukherjee S, Koren E 2022 Isr. J. Chem. 62 e202100112 Google Scholar
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[27]	Poh S M, Tan S J R, Wang H, Song P, Abidi I H, Zhao X, Dan J D, Chen J S, Luo Z T, Pennycook S J, Neto A H C, Loh K P 2018 Nano Lett. 18 6340 Google Scholar
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[32]	Anderson P W, Blount E I 1965 Phys. Rev. Lett. 14 532
[33]	Shi Y G, Guo Y F, Wang X, Princep A J, Khalyavin D, Manuel P, Michiue Y, Sato A, Tsuda K, Yu S, Arai M, Shirako Y, Akaogi M, Wang N L, Yamaura K, Boothroyd A T 2013 Nat. Mater. 12 1024 Google Scholar
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[35]	Chen Z Y, Yuan H T, Xie Y W, Lu D, Inoue H, Hikita Y, Bell C and Hwang H Y 2016 Nano Lett. 16 6130 Google Scholar
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[41]	Shimada T, Minaguro K, Xu T, Wang J, Kitamura T 2020 Nanomaterials 10 732 Google Scholar
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[43]	Fan Z Q, Jiang X W, Wei Z M, Luo J W, Li S S 2017 J. Phys. Chem. C 121 14373 Google Scholar
[44]	Campos L C, Manfrinato V R, Sanchez-Yamagishi J D, Kong J, Jarillo-Herrero P 2009 Nano Lett. 9 2600 Google Scholar
[45]	Liu X, Howell S T, Conde-Rubio A, Boero G, Brugger J 2020 Adv. Mater. 32 2001232 Google Scholar
[46]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251 Google Scholar
[47]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[48]	KingSmith R D, Vanderbilt D 1993 Phys. Rev. B 47 1651 Google Scholar
[49]	Resta R 1994 Rev. Mod. Phys. 66 899 Google Scholar
[50]	Jiang X X, Feng Y X, Chen K Q, Tang L M 2020 J. Phys. Condens. Matter 32 105501 Google Scholar
[51]	Zhong W, King-Smith R D, Vanderbilt D 1994 Phys. Rev. Lett. 72 3618 Google Scholar
[52]	Zhu L Y, Lu Y, Wang L 2020 J. Appl. Phys. 127 014101 Google Scholar
[53]	Soleimani M, Pourfath M 2020 Nanoscale 12 22688 Google Scholar
[54]	Tran V, Yang L 2014 Phys. Rev. B 89 245407 Google Scholar
[55]	Zhao X Y, Wei C M, Yang L, Chou M Y 2004 Phys. Rev. Lett. 92 236805 Google Scholar

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In₂Se₃薄膜的掺杂效应及其纳米带铁电性

Doping effect and ferroelectricity of nanoribbons of In₂Se₃ monolayer

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江苏省微纳热流技术与能源应用重点实验室, 苏州科技大学物理科学与技术学院, 苏州　215009

通信作者: 吴银忠, yzwu@usts.edu.cn

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Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, and School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou 215009, China

Corresponding author: Wu Yin-Zhong, yzwu@usts.edu.cn

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In2Se3薄膜的掺杂效应及其纳米带铁电性

Doping effect and ferroelectricity of nanoribbons of In2Se3 monolayer

江苏省微纳热流技术与能源应用重点实验室, 苏州科技大学物理科学与技术学院, 苏州 215009

通信作者: 吴银忠, yzwu@usts.edu.cn

Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, and School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou 215009, China

Corresponding author: Wu Yin-Zhong, yzwu@usts.edu.cn

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In₂Se₃薄膜的掺杂效应及其纳米带铁电性

Doping effect and ferroelectricity of nanoribbons of In₂Se₃ monolayer

江苏省微纳热流技术与能源应用重点实验室, 苏州科技大学物理科学与技术学院, 苏州　215009