Theoretical Study on the Interactions of Impurity Boron on Si(110) Surface with H+, OH− and O2

Abstract

This paper proposed the optimization work for the Si(110) structure before and after Boron-doped based on the first principle of the density functional theory (DFT). Construction optimization, bond length and population and density of states (DOS) calculation were applied on Si (110) surface where the impurity element boron interacted with H + , OH - or O 2 . The results showed that the structure of Si(110) surface after Boron-doped was significantly affected, and the interaction between H + , OH - or O 2 with boron on Si(110) surface also affect the structure of Boron-doped on Si(110) surface significantly; H + , OFT or O 2 interacted with boron had no obvious effect on the length and strength of Si-Si bond, and the strength of the Si-B bond was significantly weakened in turn. The results provided a theoretical basis of exploring the reaction mechanism of boron removal by hydrometallurgy from metallurgical grade silicon (MG-Si).