Controlling electronic properties of PtS2/InSe van der Waals heterostructure via external electric field and vertical strain

• Published in: Chemical physics letters 2019-06, Vol.724, p.1-7
• Main Authors: Nguyen, Chuong V., Bui, H.D., Nguyen, Trinh D., Pham, Khang D.
• Format: Article
• Language: English
• Subjects: Band gap controllable; DFT calculations; Electric field; Strain engineering; van der Waals heterostructures
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.03.048

[Display omitted] •Electronic properties of PtS2/InSe vdWH were investigated.•PtS2/InSe vdWH forms a type-II band alignment with an indirect band gap.•Electronic properties of PtS2/InSe vdWH can be controlled by strain and electric field.•These findings suggest attractive potential application for PtS2/InSe heterostructure as a novel optolectronic nanodevices. In this letter, we systematically investigate the electronic properties of the PtS2/InSe heterostructure using first-principle calculations. At the equilibrium interlayer distance D = 3.23 Å, the PtS2/InSe heterostructure displays a semiconducting character with an indirect band gap. Moreover, it forms a type-II band alignment, making the PtS2/InSe heterostructure a potential material for efficient separation of photogenerated electron-hole pairs. More interestingly, by applying vertical strain and electric field, the electronic properties of the PtS2/InSe heterostructure can be effectively controlled, and a semiconductor-to-metal transition even emerges. These findings suggest attractive potential application for PtS2/InSe heterostructure as a novel optolectronic nanodevices, along with a potential pholocatalyst.