Boron Impurity Deposition on a Si(100) Surface in a SiHCl3-BCl3-H2 System for Electronic-Grade Polysilicon Production
Open Access
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.Keywords
Funding Information
- National Natural Science Foundation of China Project (No. 21566015, No. 52074141)
This publication has 29 references indexed in Scilit:
- Chemical vapor deposition of silicon from silane: Review of growth mechanisms and modeling/scaleup of fluidized bed reactorsSolar Energy Materials and Solar Cells, 2012
- Thermodynamic study on co-deposition of ZrB2–SiC from ZrCl4–BCl3–CH3SiCl3–H2–Ar systemThin Solid Films, 2012
- Uniform design and regression analysis of LPCVD boron carbide from BCl3–CH4–H2 systemApplied Surface Science, 2009
- Treatment of CrVI‐Containing Mg(OH)2 NanowasteAngewandte Chemie, 2008
- Role of Kinetics in the Selective Surface Oxidations of Transition Metal CarbidesThe Journal of Physical Chemistry B, 2006
- CVD of boron and dichloroborane formation in a hot-wire fiber growth reactorChemical Engineering and Processing - Process Intensification, 2001
- Mechanism of CVD of boron by hydrogen reduction of BCl3 in a dual impinging-jet reactorChemical Engineering Science, 1999
- Kinetics of boron deposition from BBR3 + H2Chemical Engineering Science, 1994
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B, 1990
- Thermal Diffusion Effects in Chemical Vapor Deposition ReactorsJournal of the Electrochemical Society, 1984