With
the rapid development of renewable energy and semiconductor
industries, the preparation of high-quality polysilicon has received
more and more attention. Chemical vapor deposition (CVD) is one of
the most important methods for high-quality polysilicon fabrication.
In this paper, density-functional theory (DFT) is employed to investigate
the effect of surface heteroatoms on the growth of polysilicon prepared
by CVD. The dissociation activation energy of silane and the migration
energy barrier of surface silicon atoms are calculated on three types
of silicon (111) surfaces, including a clean silicon surface, a silicon
surface with oxygen, and a silicon surface with hydrogen. The calculation
results reveal that the activation energy of silane dissociation on
the clean silicon surface is 1.71 eV, higher than 1.04 eV on oxidized
silicon surfaces and similar to 1.74 eV on silicon surfaces with hydrogen.
Therefore, on a partially oxidized silicon substrate silicon deposition
would preferentially occur in the oxidized region. On a hydrogenated
silicon substrate, silicon deposition would uniformly take place over
the entire surface. Furthermore, surface migration barriers of silicon
atoms are calculated, with values of 0.27 0.24, and 0.05 eV on clean,
oxidized, and hydrogenated surfaces, respectively. The lower migration
barriers on the hydrogenated substrate indicate more uniform silicon
deposition. Subsequently, this finding is confirmed by experimental
evidence. This study provides a theoretical basis for the preparation
of high-quality polysilicon and serves as valuable operational guidance
for industry-level production of uniform and dense polysilicon rods.