Two-Dimensional Ferroelectric C2N/In2Se3 Heterobilayer with Tunable Electronic Property and Photovoltaic Effect.

Abstract

Two-dimensional ferroelectric monolayer materials with reversible spontaneous polarization provide more regulatory dimensions for their relevant van der Waals heterostructures. Using first-principles calculations, we construct the C2N/In2Se3 bilayer heterostructure and study its physical properties as well as the effects of E-field and strain. The results indicate that the intrinsic polarization of the component In2Se3 monoalyer can significantly adjust the electronic properties of the C2N/In2Se3 heterobilayer. When the polarization of the In2Se3 monolayer points to the interface (up-In2Se3), the C2N/In2Se3 bilayer behaves as the type-I indirect band gap heterostructure, while it transforms to the type-II direct band gap heterostructure after reversing the polarization of the In2Se3 monolayer (dp-In2Se3). Furthermore, the two C2N/In2Se3 heterostructures both have enhanced optical absorption in the visible region than the isolated In2Se3 and C2N monolayers. More importantly, the external electric field and strain can easily regulate the electronic properties of the C2N/In2Se3 heterostructures. The power conversion efficiency (PCE) of the type-II C2N/dp-In2Se3 heterostructure is 8.16%, and the electric field of 0.1 V/Å and the strain of -2% can transform the C2N/up-In2Se3 heterostructure into type-II one, conducive to the high PCE up to 24.03 and 24%, respectively. Our proposed C2N/In2Se3 heterostructure is promising in future luminescent and photovoltaic fields, and our findings also provide a strategy for functionalizing 2D monolayer materials by the intrinsic polarization property of ferroelectric materials.