Mechanism Regulating Self-Intercalation in Layered Materials

Recent experimental breakthrough demonstrated a powerful synthesis approach for intercalating the van der Waals gap of layered materials to achieve property modulation, thereby opening an avenue for exploring new physics and devising novel applications, but the mechanism governing intercalant assemb...

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Bibliographic Details
Published in:Nano letters Vol. 23; no. 8; pp. 3623 - 3629
Main Authors: Zhang, Peikun, Xue, Minmin, Chen, Changfeng, Guo, Wanlin, Zhang, Zhuhua
Format: Journal Article
Language:English
Published: United States American Chemical Society 26.04.2023
Subjects:
ab initio calculation
phase control
transition metal dichalcogenide
self-intercalation
ISSN:1530-6984, 1530-6992, 1530-6992
Online Access:Get full text
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Summary:Recent experimental breakthrough demonstrated a powerful synthesis approach for intercalating the van der Waals gap of layered materials to achieve property modulation, thereby opening an avenue for exploring new physics and devising novel applications, but the mechanism governing intercalant assembly patterns and properties remains unclear. Based on extensive structural search and energetics analysis by ab initio calculations, we reveal a Sabatier-like principle that dictates spatial arrangement of self-intercalated atoms in transition metal dichalcogenides. We further construct a robust descriptor quantifying that strong intercalant-host interactions favor a monodispersing phase of intercalated atoms that may exhibit ferromagnetism, while weak interactions lead to a trimer phase with attenuated or quenched magnetism, which further evolves into tetramer and hexagonal phases at increasing intercalant density. These findings elucidate the mechanism underpinning experimental observations and paves the way for rational design and precise control of self-intercalation in layered materials.
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content type line 23
ISSN:1530-6984
1530-6992
1530-6992
DOI:10.1021/acs.nanolett.3c00827