Boron Impurity Deposition on a Si(100) Surface in a SiHCl3-BCl3-H2 System for Electronic-Grade Polysilicon Production

Abstract

A study of boron impurities deposited on a Si(100) surface in a SiHCl3-BCl3-H2 system is reported in this paper, using periodic density functional theory with generalized gradient approximation (GGA). The results show that the discrete distances of BCl3 and SiHCl3 from the surface of the Si(100) unit cell are 1.873 Å and 2.340 Å, respectively, and the separation energies are −35.2549 kcal/mol and −10.64 kcal/mol, respectively. BCl3 and SiHCl3 are mainly adsorbed on the surface of the Si(100) unit cell in particular molecular orientations: the positive position and the hydrogen bottom-two-front position from the analysis of the bond length change and adsorption energy. The adsorption of SiHCl3 and BCl3 is accompanied by a charge transfer from the molecule to the surface of the unit cell of 0.24 and 0.29 eV, respectively. BCl3 reacts more readily than SiHCl3 with the Si(100) surface, resulting in the deposition of boron impurities on the polysilicon surface.