First-principles investigations of electronic and optical properties in the MoS2/CsPbBr3 heterostructure

There has been great interest inhow to boost the performance of perovskite solar cells effectively. Building heterostructures between layered two-dimensional materials and perovskites is a common way to achieve the goal. In this work, the electronic and optical properties of the MoS2/CsPbBr3 heterostructure are studied systematically by density functional theory calculations. The calculated results show that the heterostructure can effectively retain some of the excellent properties of individual MoS2 and CsPbBr3. Furthermore, the optical performance of the two kinds of interfaces—CsBr/MoS2 contact and PbBr2/MoS2 contact—is better than that of the individual perovskite layers. We attribute the increased light absorption to the type II electronic band alignment of the heterostructure, interfacial charge transfer, and electron-hole separation. This work may be beneficial for improving the properties of perovskite solar cells and may open a way for the theoretical exploration of inorganic perovskite–based heterostructures.