Misorientation-angle-dependent electrical transport across molybdenum disulfide grain boundaries

Thuc Hue Ly, David J. Perello, Jiong Zhao, Qingming Deng, Hyun Uk Kim, Gang Hee Han, Sang Hoon Chae, Hye Yun Jeong, Young Hee Lee

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Grain boundaries in monolayer transition metal dichalcogenides have unique atomic defect structures and band dispersion relations that depend on the inter-domain misorientation angle. Here, we explore misorientation angle-dependent electrical transport at grain boundaries in monolayer MoS2 by correlating the atomic defect structures of measured devices analysed with transmission electron microscopy and first-principles calculations. Transmission electron microscopy indicates that grain boundaries are primarily composed of 5–7 dislocation cores with periodicity and additional complex defects formed at high angles, obeying the classical low-angle theory for angles <22º. The inter-domain mobility is minimized for angles <9º and increases nonlinearly by two orders of magnitude before saturating at ∼16 cm2 V-1 s-1 around misorientation angle ≈20º. This trend is explained via grain-boundary electrostatic barriers estimated from density functional calculations and experimental tunnelling barrier heights, which are ≈0.5 eV at low angles and ≈0.15 eV at high angles (≥20º)
Original languageEnglish
Article number10426
JournalNature Communications
Number of pages7
Publication statusPublished - 2016
Externally publishedYes

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