Doping effect and ferroelectricity of nanoribbons of In<sub>2</sub>Se<sub>3</sub> monolayer

Huang Hong-Fei; Yao Yang; Yao Cheng-Jun; Hao Xiang; Wu Yin-Zhong

doi:10.7498/aps.71.20220654

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:

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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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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

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

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

图 5 纳米带极化随纳米带宽度变化曲线

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

DownLoad: Full-Size Img PowerPoint

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

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

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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[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
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[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
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[9]	Qiao H, Wang C, Woo Seok C, Min Hyuk P, Yunseok K 2021 Mater. Sci. Eng. R 145 100622 Google Scholar
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[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
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Doping effect and ferroelectricity of nanoribbons of In₂Se₃ monolayer

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

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Doping effect and ferroelectricity of nanoribbons of In2Se3 monolayer

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

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Doping effect and ferroelectricity of nanoribbons of In₂Se₃ monolayer