Intrinsic magnetism of grain boundaries in two-dimensional metal dichalcogenides

Zhuhua Zhang, Xiaolong Zou, Vincent H. Crespi, Boris I. Yakobson

Research output: Contribution to journalArticlepeer-review

233 Scopus citations


Grain boundaries (GBs) are structural imperfections that typically degrade the performance of materials. Here we show that dislocations and GBs in two-dimensional (2D) metal dichalcogenides MX2 (M = Mo, W; X = S, Se) can actually improve the material by giving it a qualitatively new physical property: magnetism. The dislocations studied all display a substantial magnetic moment of ∼1 Bohr magneton. In contrast, dislocations in other well-studied 2D materials are typically nonmagnetic. GBs composed of pentagon-heptagon pairs interact ferromagnetically and transition from semiconductor to half-metal or metal as a function of tilt angle and/or doping level. When the tilt angle exceeds 47, the structural energetics favor square-octagon pairs and the GB becomes an antiferromagnetic semiconductor. These exceptional magnetic properties arise from interplay of dislocation-induced localized states, doping, and locally unbalanced stoichiometry. Purposeful engineering of topological GBs may be able to convert MX2 into a promising 2D magnetic semiconductor.

Original languageEnglish (US)
Pages (from-to)10475-10481
Number of pages7
JournalACS nano
Issue number12
StatePublished - Dec 23 2013

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • General Engineering
  • General Physics and Astronomy


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