Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 41, Pages 28466-28473Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp06046c
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Funding
- National Natural Science Foundation of China [61674053, 11504092, U1404109, 11504334]
- High Performance Computing Center of Henan Normal University
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Band structure engineering in a MoS2/PbI2 van der Waals (vdW) heterostructure under an external electric field (E-field) is investigated using density functional theory (DFT). It is demonstrated that the MoS2/PbI2 vdW heterostructure has a type-II heterojunction with a direct bandgap, and thus the lowest energy electron-hole pairs are spatially separated. Meanwhile, the band structure could be effectively modulated under an E-field and the bandgap shows linear variations with the E-field, indicating a giant Stark effect. This gets further support from the band edges of MoS2 and PbI2 in the heterostructure. Moreover, the MoS2/PbI2 vdW heterostructure experiences transitions from type-II to type-I and then to type-II under various E-fields. Our calculated results pave the way for experimental research and provide a new perspective for the application of the vdW heterostructure in electronic and optoelectronic devices.
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