β-In_(2)Se_(3)堆垛缺陷的电子显微学研究  

Electron Microscopy Study of Stacking Defects in β-In_(2)Se_(3)

作　　者：王强 朱鹤雨 刘志博 朱毅 刘培涛 任文才[2,3] WANG Qiang;ZHU Heyu;LIU Zhibo;ZHU Yi;LIU Peitao;REN Wencai(School of Materials Science and Engineering,Shenyang University of Chemical Technology,Shenyang 110142,China;Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;School of Materials Science and Engineering,University of Science and Technology of China,Shenyang 110016,China)

机构地区：[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

出　　处：《材料研究学报》2024年第5期330-336,共7页Chinese Journal of Materials Research

基　　金：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)。

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-In_(2)Se_(3)中堆垛缺陷的原子构型。结果表明,在2Hβ-In_(2)Se_(3)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3Rβ-In_(2)Se_(3)中只观察到一种能量较高的滑移型层错;2H和3Rβ-In_(2)Se_(3)以界面连续过渡的方式发生相分离。本文还构建9种β-In_(2)Se_(3)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。In_(2)Se_(3)has recently received much attention because of its excellent ferroelectric,thermo-electric,and photoelectric properties.However,the stacking defects,known as an important factor affect-ing the properties of van der Waals layered materials,have not yet been explored for In_(2)Se_(3).Herein,the atomic configurations of stacking defects in van der Waals layeredβ-In_(2)Se_(3)were studied by means of ab-erration-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 2Hβ-In_(2)Se_(3).Moreover,the 1T phase slip-type stacking fault(tSSF),which is thermodynamically prone to spontaneous formation,was observed in 2Hβ-In_(2)Se_(3).However,only the SSF was observed as a high energy configuration in 3Rβ-In_(2)Se_(3).The phase separation occurred between 2H and 3Rβ-In_(2)Se_(3)with a coherent stacking interface.In addition,nine potential stacking fault configurations ofβ-In_(2)Se_(3)were con-structed,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.

关 键 词：无机非金属材料 堆垛层错 β-In_(2)Se_(3) HAADF-STEM 第一性原理计算 

分 类 号：V254.2[一般工业技术—材料科学与工程]