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

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 <22 degrees. The inter-domain mobility is minimized for angles <9 degrees and increases nonlinearly by two orders of magnitude before saturating at similar to 16 cm(2) V-1 s(-1) around misorientation angle approximate to 20 degrees. This trend is explained via grain-boundary electrostatic barriers estimated from density functional calculations and experimental tunnelling barrier heights, which are approximate to 0.5 eV at low angles and approximate to 0.15 eV at high angles (>= 20 degrees).