Enhanced photoelectric performance of MoSSe/MoS2 van der Waals heterostructures with tunable multiple band alignment.

Janus MoSSe with mirror asymmetry has recently emerged as a new two-dimensional (2D) material with a sizeable out-of-plane dipole moment. Here, based on first-principles calculations, we theoretically investigate the electronic properties of two patterns of 2D MoSSe/MoS2 van der Waals heterostructures (vdWHs). The electronic properties of MoSSe can be tuned by the intrinsic out-of-plane dipole field. When the Se side of the Janus layer faces the MoS2 layer, the dipole field points from the MoSSe layer towards the MoS2 layer, and the vdWH possesses a type-I band alignment which is desirable for light emission applications. With a reversal of the Janus layer, the intrinsic field inverts accordingly, and the band alignment becomes a typical type-II band alignment, which benefits carrier separation. Moreover, it possesses superior optical absorption (∼105 cm-1), and the calculated photocurrent density under visible-light radiation is up to 0.9 mA cm-2 in the MoSSe/MoS2 vdWH. Meanwhile, an external electric field and vertical strain can remarkably modulate the band alignment to switch it between type-I and type-II. Thus, MoSSe/MoS2 vdWHs have promising applications in next-generation photovoltaic devices.