Abstract
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 language | English (US) |
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Pages (from-to) | 10475-10481 |
Number of pages | 7 |
Journal | ACS nano |
Volume | 7 |
Issue number | 12 |
DOIs | |
State | Published - Dec 23 2013 |
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Engineering(all)
- Physics and Astronomy(all)