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Electronic structure and optical performance of PbI2/ SnSe2 heterostructure


Dat D.Vo, M. Idrees, Van Thinh Pham, Tuan V. Vu, Son-Tung Nguyen, Huynh V. Phuc, Nguyen N. Hieu, Nguyen T. T. Binh, Bin Amin, Chuong V. Nguyen

Source title: 
Chemical Physics, 533: 110736, 2020 (ISI)
Academic year of acceptance: 

Constructing van der Waals heterostructures can be considered as an effective strategy for generating new physical phenomena that merit for high-efficiency nanodevices. Here, we construct the PbI2/ SnSe2 heterostructure using first-principles calculations and explore its electronic structure and optical performance as well as the effects of electric fields. The PbI2/ SnSe2 heterostructure owns an indirect band gap and exhibits type-I band alignment, making it promising candidate for light emission applications. Furthermore, the optical absorption of the PbI2/ SnSe2 heterostructure in both the visible light and ultra-violet regions is enhanced as compared with that of the PbI2 and SnSe2 monolayers. Furthermore, in the PbI2/ SnSe2 heterostructure, the electric fields can convert the type-I to type-II band alignment and tune the transition from semiconductor to metal. Our results provide useful guidance for practical application in high-efficiency nanodevices.