Electron Microscopy Study of Stacking Defects in β-In2Se3

doi:10.11901/1005.3093.2023.260

Chinese Journal of Materials Research

2024, Vol. 38

Issue (5): 330-336 DOI: 10.11901/1005.3093.2023.260

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Electron Microscopy Study of Stacking Defects in β-In₂Se₃

WANG Qiang¹, ZHU Heyu²^,³, LIU Zhibo²^,³(

), ZHU Yi²^,³, LIU Peitao²^,³, REN Wencai²^,³

^1.School of Materials Science and Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China
^2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
^3.School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China

Cite this article:

WANG Qiang, ZHU Heyu, LIU Zhibo, ZHU Yi, LIU Peitao, REN Wencai. Electron Microscopy Study of Stacking Defects in β-In₂Se₃. Chinese Journal of Materials Research, 2024, 38(5): 330-336.

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Abstract

In₂Se₃ has recently received much attention because of its excellent ferroelectric, thermoelectric, and photoelectric properties. However, the stacking defects, known as an important factor affecting the properties of van der Waals layered materials, have not yet been explored for In₂Se₃. Herein, the atomic configurations of stacking defects in van der Waals layered β-In₂Se₃ were studied by means of aberration-corrected scanning transmission electron microscopy combined with first-principles calculations. There are a significant amount of replacement-type stacking faults (RSFs) and slip-type stacking faults (SSFs) in 2H β-In₂Se₃. Moreover, the 1T phase slip-type stacking fault (tSSF), which is thermodynamically prone to spontaneous formation, was observed in 2H β-In₂Se₃. However, only the SSF was observed as a high energy configuration in 3R β-In₂Se₃. The phase separation occurred between 2H and 3R β-In₂Se₃with a coherent stacking interface. In addition, nine potential stacking fault configurations of β-In₂Se₃ were constructed, the corresponding stacking fault energies were calculated, and the causes of stacking faults were analyzed from an energetic perspective. Finally, the need for a classification term describing the stacking faults in van der Waals-like layered materials is pointed out.

Key words: inorganic nonmetallic materials stacking fault β-In₂Se₃ HAADF-STEM first-principles calculations

Received: 15 May 2023

ZTFLH:

V254.2

Fund: National Natural Science Foundation of China(52272050);Youth Innovation Promotion Association CAS(2021000185);Young Talents Project of Shenyang National Laboratory for Materials Science(2019000191)

Corresponding Authors: LIU Zhibo, Tel: 18809896512, E-mail: zbliu@imr.ac.cn

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https://www.cjmr.org/EN/10.11901/1005.3093.2023.260 OR https://www.cjmr.org/EN/Y2024/V38/I5/330

Fig.1 Intrinsic stacking sequence of 2H and 3R β-In₂Se₃. (a) Atomic-scale HAADF-STEM image of the 2H β-In₂Se₃ with the stacking sequence of $A ¯ C A ¯ C$ viewing at [ $1 ¯$ 2 $1 ¯$ 0] zone axis. (b) Atomic-scale HAADF-STEM image of the 3R β-In₂Se₃with the stacking sequence of $C B A C$ viewing at [ $2 ¯$ 1 1 0] zone axis

Fig.2 Stacking fault of 2H β-In₂Se₃ (a) A low-magnification cross-sectional HAADF-STEM image of the 2H β-In₂Se₃. The inset is the corresponding FFT patten, (b) Atomic-scale HAADF-STEM image of 2H β-In₂Se₃ with a RSF indicated by the black dashed line, (c) Atomic-scale HAADF-STEM image of 2H β-In₂Se₃with SSFs indicated by the blue dashed lines, (d) Atomic-scale HAADF-STEM image of 2H β-In₂Se₃with a high density of RSFs and SSFs. The positions of RSFs and SSFs are denoted by the black and blue dashed lines, respectively, (e) Atomic-scale HAADF-STEM image of 2H β-In₂Se₃ with a tSSF indicated by the red dashed line

Fig.3 Atomic-scale HAADF-STEM image of the 3R β-In₂Se₃ with a SSF (tISF) denoted by the blue dashed line

Fig.4 Interface structure of 2H and 3R β-In₂Se₃ (a) The formation of 3R β-In₂Se₃ on 2H phase，(b) Atomic-scale HAADF-STEM image of the interface structure between 2H and 3R β-In₂Se₃

Configuration	Stacking fault	c / nm	n	SFE / mJ·m^-2
$A ¯ C A ¯ C A ¯ C A ¯ C A ¯ C A ¯ C$	2H β-In₂Se₃	11.057	-	-
$A ¯ C A ¯ C \| C A ¯ C A ¯ C A ¯ \| A ¯ C$	tISF	11.067	2	99.9
$A ¯ C A ¯ C A ¯ \| B \| A ¯ C A ¯ C A ¯ C$	RSF	11.054	2	6.3
$A ¯ C A ¯ C \| B ¯ A B ¯ A B ¯ \| C A ¯ C$	SSF	11.056	2	11.3
$A ¯ C A ¯ C \| B \| A ¯ C A ¯ C \| B \| A ¯ C$	ISF	11.020	4	-13.3
$B C ¯ B C ¯ B C ¯ \| A ¯ C A ¯ C A ¯ C \|$	tSSF	11.024	2	-28.8
$C B A C B A C B A C B A$	3R β-In₂Se₃	10.935	-	-
$C B A C \| C B A C \| C B A C \|$	SSF(tISF)	10.999	3	124.7
$C B A \| B ¯ \| C B A \| B ¯ \| C B A \| B ¯ \|$	rISF	10.984	6	41.2
$A A A A A A A A A A A A$	1T β-In₂Se₃	11.234	-	-
$A A A A A A \| B ¯ \| A A A A A$	rISF	11.234	2	-49.2
$A A A A \| C C C C \| B B B B \|$	SSF	11.157	3	-107.5

Table 1 Stacking fault configurations and corresponding SFEs of β-In₂Se₃

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