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Author:

Xu, Yafeng (Xu, Yafeng.) | Zhang, Hao (Zhang, Hao.) | Mao, Xinnan (Mao, Xinnan.) | Ding, Lifeng (Ding, Lifeng.) | Wang, Lu (Wang, Lu.) | Li, Youyong (Li, Youyong.)

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Abstract:

Monolayer CrI3 with robust ferromagnetism has been extensively studied. Its Janus structures could further enhance its applications in spintronic devices. Here we investigate the intrinsic defects and their induced magnetic properties in Janus structures. We constructed the point defects in Janus CrX1.5Y1.5 (X, Y = Cl, Br, I; X ≠ Y) monolayer, and studied the structural stability and migration barriers by first-principles calculations. The single vacancy with one halogen atom missing, is the most stable defect in Cr-rich condition, while the Cr vacancy is preferred to form in halogen-rich condition. Our results revealed that the surface defects not only enhance the intrinsic ferromagnetism of the Janus structures, but also increase the Curie temperatures effectively. The intriguing properties induced by the surface defects make the Janus chromium trihalides monolayer promising for multifunctional nanodevices. © 2021

Keyword:

Calculations Chromium compounds Ferromagnetism Magnetic properties Monolayers Point defects Stability Surface defects

Author Community:

  • [ 1 ] [Xu, Yafeng]Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou; Jiangsu; 215123, China
  • [ 2 ] [Zhang, Hao]Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou; Jiangsu; 215123, China
  • [ 3 ] [Mao, Xinnan]Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou; Jiangsu; 215123, China
  • [ 4 ] [Ding, Lifeng]Department of Chemistry, Xi'an JiaoTong-Liverpool University, 111 Ren'ai Road, Suzhou Dushu Lake, Higher Education Town, Jiangsu Province; 215123, China
  • [ 5 ] [Wang, Lu]Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou; Jiangsu; 215123, China
  • [ 6 ] [Li, Youyong]Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou; Jiangsu; 215123, China
  • [ 7 ] [Li, Youyong]Macao Institute of Materials Science and Engineering, Macau University of Science and Technology, Taipa; Macau SAR; 999078, China

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Source :

Applied Surface Science

ISSN: 0169-4332

Year: 2021

Volume: 569

6 . 7 0 7

JCR@2020

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:36

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 5

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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