First-Principles Study of the Structural, Electronic, and Enhanced Optical Properties of SnS/TaS 2 Heterojunction.

Although the electronics and optoelectronics based on two-dimensional (2D) SnS have attracted great interest, their development is hindered by the large contact resistance at the interface of the metal-semiconductor junction. In this work, using first-principles calculations, we evaluate the contact performance in a van der Waals heterostructure composed of 2D SnS and TaS 2 . We demonstrate that holes can freely transfer from the electrode to the channel as a consequence of the Schottky-barrier-free interface as well as an upward band bending. Moreover, we show that the intrinsic properties of the SnS monolayer are well-preserved in the heterojunction, which is different from those of contact with metal surfaces. An enhanced optical response is also observed as compared with the freestanding sheet. Given the recent experimental synthesis of the SnS-TaS 2 superlattice, this study enhances the understanding of the interface properties of SnS-based metal contact, which is essential for future device applications.