β-In2Se3 堆垛缺陷的电子显微学研究

doi:10.11901/1005.3093.2023.260

材料研究学报

2024, Vol. 38

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

研究论文

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β-In₂Se₃ 堆垛缺陷的电子显微学研究

王强¹, 朱鹤雨²^,³, 刘志博²^,³(

), 朱毅²^,³, 刘培涛²^,³, 任文才²^,³

^1.沈阳化工大学材料科学与工程学院沈阳 110142
^2.中国科学院金属研究所沈阳材料科学国家研究中心沈阳 110016
^3.中国科学技术大学材料科学与工程学院沈阳 110016

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

引用本文:

王强, 朱鹤雨, 刘志博, 朱毅, 刘培涛, 任文才. β-In₂Se₃ 堆垛缺陷的电子显微学研究[J]. 材料研究学报, 2024, 38(5): 330-336.
Qiang WANG, Heyu ZHU, Zhibo LIU, Yi ZHU, Peitao LIU, Wencai REN. Electron Microscopy Study of Stacking Defects in β-In₂Se₃[J]. Chinese Journal of Materials Research, 2024, 38(5): 330-336.

全文: PDF(14693 KB) HTML

摘要:

基于像差校正扫描透射电子显微学和第一性原理计算，研究了van der Waals(范德瓦尔斯)层状β-In₂Se₃中堆垛缺陷的原子构型。结果表明，在2H β-In₂Se₃中存在大量的置换型层错(RSF)和滑移型层错(SSF)，发现了一种在热力学上易自发形成的T相滑移型堆垛层错(tSSF)；在3R β-In₂Se₃中只观察到一种能量较高的滑移型层错；2H和3R β-In₂Se₃以界面连续过渡的方式发生相分离。本文还构建9种β-In₂Se₃潜在的堆垛层错构型，并计算了相应的堆垛层错能并从能量角度分析了堆垛层错的成因。最后，指出建立分类术语描述类van der Waals层状材料堆垛层错的必要性。

关键词 ：无机非金属材料, 堆垛层错, β-In₂Se₃, HAADF-STEM, 第一性原理计算

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

收稿日期: 2023-05-15

ZTFLH:

V254.2

基金资助:国家自然科学基金(52272050);中国科学院青年创新促进会(2021000185);沈阳材料科学国家研究中心青年人才项目(2019000191)

通讯作者: 刘志博，副研究员，zbliu@imr.ac.cn，研究方向为二维材料电子显微学

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

作者简介: 王强，男，1997年生，硕士生

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https://www.cjmr.org/CN/10.11901/1005.3093.2023.260 或 https://www.cjmr.org/CN/Y2024/V38/I5/330

图1 2H和3R β-In2Se3的本征堆垛结构

图2 2H β-In2Se3的堆垛层错结构

图3 3R β-In2Se3的堆垛层错结构

图4 2H和3R β-In2Se3的界面结构

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

表1 β-In2Se3的层错构型及其对应的堆垛层错能

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