Study on the Evolution Mechanism of Carbon Impurities in Polysilicon Production Based on HSC Simulation

The existing forms and evolution mechanisms of carbon impurities constitute the core scientific issue in the optimization of polysilicon purification processes. The depth of research on this issue directly determines the targeting and effectiveness of directional impurity removal strategies, and is even a key prerequisite for improving the quality and reducing the cost of polysilicon products. Based on HSC simulation calculations and using the Gibbs free energy of reactions as the judgment criterion, this paper investigated the existing forms and evolution mechanism of carbon impurities during the production of polysilicon via the modified Siemens process. The results show that the evolution mechanism of carbon impurities is as follows: the solute carbon in silicon powder reacts with hydrogen to generate CH4. Subsequently, CH4 synergistically undergoes radical rearrangement and the Rochow reaction with methylchlorosilanes in chlorosilane and CH4 in recovered hydrogen. Meanwhile, CH3· radicals combine with radicals generated from chlorosilanes to form a mixture of methylchlorosilanes dominated by SiH(CH3)Cl2 as well as CH4. After distillation purification, SiH(CH3)Cl2 enters the SiHCl3 stream, and then synergistically undergoes cracking and radical rearrangement with CH4 in high-purity hydrogen, the solid-soluble elemental carbon forms and deposits in polysilicon. Simultaneously, a mixture of methylchlorosilanes dominated by SiH(CH3)Cl2 along with CH4 is generated and then fed into the tail gas system. This will provide the necessary theoretical foundation for the development of efficient and low-cost impurity removal strategies.