Defect structure-electronic property correlations in transition metal dichalcogenide grain boundaries

Grain boundaries (Gb) in transition metal dichalcogenides are a rich source of interesting physics as well as a cause of concern because of its impact on electron transport across them in large area electronic device applications. Here, using first principles calculations, we show that beyond the conventional definition of grain boundaries based on misorientation, the defect structure present at the grain boundaries plays a significant role in defining the local electronic properties. We observed that even the standard 5-7 defect ring has differing electronic characteristics depending on its internal configuration. While the 5-7 ring presents shallow defect states, and induce long range strain fields with the local bandgap increasing up to 32.7%, the other commonly observed 4-8 defect rings introduce only mid-gap states, induce smaller strain fields with no observable bandgap change. The results show the seminal character of the individual defect structures at grain boundaries, and that their relative density can be used to determine the overall physico-chemical properties of the grain boundary.