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n-MoS2/ p-Si heterojunction solar cells were simulated by using Analysis of Microelectronic and Photonic Structures (AMPS-1D) software. In order to fundamentally understand the mechanism of such kind of cells, the effects of electron affinity, band gap and thickness for MoS2, as well as the donor concentration in Si layer on the devices performance were simulated and discussed in detail. The effects of defect states in Si layer and at n-MoS2/ p-Si interface on the performance of devices were also simulated. It is demonstrated that two-dimensional monolayer MoS2 with the highest band gap of 1.8 eV is the optimized option for ideal devices which can give out the highest efficiency over 19.0%. Si layer with higher acceptor concentration is more likely to be recommended in achieving higher power conversion efficiency if defect level can be effectively controlled. The defect states in Si layer and at MoS2/Si interface were identified to influence the performance of the devices significantly. [ABSTRACT FROM AUTHOR]