Materials properties of out-of-plane heterostructures of MoS$_2$-WSe$_2$ and WS$_2$-MoSe$_2$

Abstract: Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transiti on metal dichalcogenides, specifically MoS$_2$-WSe$_2$ and WS$_2$-MoSe$_2$ were investigated. The heterostructures of MoS$_2$-WSe$_2$ and WS$_2$-MoSe$_2$ are found to be direct and ind irect band gap semiconductors, respectively. However, a direct band gap in the WS$_2$-MoSe$_2$ heterostructure can be achieved by applying compressive strain. Furthermore, the excitoni c peaks in both monolayer and bilayer heterostructures are calculated to understand the optical behavior of these systems. The suppression of the optical spectrum with respect to the c orresponding monolayers is due to interlayer charge transfer. The stability of the systems under study is confirmed by performing phonon spectrum calculations.