Computation insights of MoS2-CrXY (X≠YS, Se, Te) van der waals heterostructure for Spintronic and photocatalytic water Splitting applications

van der Waals heterostructure (vdWH) is an attractive technique to enhance the behavior of two-dimensional materials for designing viable products for electronic, spintronics and clean energy source application. Inspired by the recent synthesized of CrSSe monolayer, we have calculated the structural, electronic, Rashba parameters and photocatalytic properties of MoS2-CrXY (X≠YS, Se, Te) vdWH by using density functional theory calculation. Two different model of MoS2-CrXY (X≠YS, Se, Te) vdWH are presented due to the alternative order of chalcogen atom attached to MoS2 layer. Phonon band structure, thermal stability and binding energies confirms, the most favorable stacking configuration is dynamically, thermal and energetically feasible. Indirect type-I (MoS2-CrXY (X≠YS, Se)) and type-II (MoS2–CrSeTe) band alignment are observed in understudy vdWH. Large Rashba spin splitting is observed in model 2. Electrostatic potential and Bader charge analysis show charges are transferred from MoS2 layer to CrXY layer, while the potential drop separate charge carrier (holes and electrons) at the interface. Work function and charge density difference are also calculated and presented. A red shift is observed in the position of excitonic peaks from model 1 to model 2. In last we investigated the performance of these vdWH for photocatalytic water splitting at pH = 0. Our results shows that MoS2-CrXY (X≠YS, Se, Te) vdWH may be promising for future nanoelectronics, spintronics and photocatalytic water splitting.