Further development of the photovoltaic industry is restricted by the productivity of mono-crystalline silicon technology due to its requirements of low cost and high efficient photocells. The heat shield is not only the important part of the thermal field in Czochralski(Cz) mono-crystalline silicon furnace, but also one of the most important factors influencing the silicon crystal growth. Large-diameter Cz-Si crystal growth process is taken as the study object. Based on FEM numerical simulation, different heat shield structures are analyzed to investigate the heater power, the melt-crystal interface shape, the argon flow field, and the oxygen concentration at the melt-crystal interface in the process of large Cz-Si crystal growth. The impact of these factors on the growth efficiency and crystal quality are analyzed. The results show that the oxygen concentration on the melt-crystal interface and the power consumption of the heater stay high due to the lack of a heat shield in the crystal growth system. Argon circumfluence is generated on the external side of the right angle heat shield. By the right-angle heat shield, the speed of gas flow is lowered on the melt free surface, and the temperature gradient of the free surface is increased around the melt-crystal interface. It is not conducive for the stable growth of crystal. The shape of the melt-crystal interface and the argon circulation above the melt free surface are improved by the inclined heat shield. Compared with the others, the system pulling rate is increased and the lowest oxygen concentration is achieved at the melt-crystal interface with the composite heat shield. By the adoption of the optimized composite heat shield in experiment, the real melt-crystal interface shapes and its deformation laws obtained by Quick Pull Separation Method at different pulling rates agree with the simulation results. The results show that the method of simulation is feasible. The proposed research provides the theoretical foundation for the thermal field design of the large diameter Cz-Si monocrystalline growth.