Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2017-03-28
Print Publication Date2017-04-06
Permanent link to this recordhttp://hdl.handle.net/10754/623847
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AbstractWe explored the impact of interfacial defects on the stability and optoelectronic properties of monolayer transition metal dichalcogenide lateral heterojunctions using a density functional theory approach. As a prototype, we focused on the MoS2-WSe2 system and found that even a random alloy-like interface with a width of less than 1 nm has only a minimal impact on the band gap and alignment compared to the defect-less interface. The largest impact is on the evolution of the electrostatic potential across the monolayer. Similar to defect-less interfaces, a small number of defects results in an electrostatic potential profile with a sharp change at the interface, which facilitates exciton dissociation. Differently, a large number of defects results in an electrostatic potential profile switching smoothly across the interface, which is expected to reduce the capability of the heterojunction to promote exciton dissociation. These results are generalizable to other transition metal dichalcogenide lateral heterojunctions.
CitationCao Z, Harb M, Lardhi S, Cavallo L (2017) Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions. The Journal of Physical Chemistry Letters 8: 1664–1669. Available: http://dx.doi.org/10.1021/acs.jpclett.7b00518.
SponsorsThis work was supported by the King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia.
PublisherAmerican Chemical Society (ACS)