This paper investigates the excited states of Si 3 O molecule by using the single-excitation configuration interaction and density functional theory.It finds that the visible light absorption spectrum of Si 3 O molecule comprises the yellow and the purple light without external electric field,however all the visible light is included except the green light under the action of external electric field.Oxygen-deficient defects,which also can be found in Si 3 O molecule,have been used to explain the luminescence from silicon-based materials but the microstructures of the materials are still uncertain.Our results accord with the experimental values perfectly,this fact suggests that the structure of Si 3 O molecule is expected to be one of the main basic structures of the materials,so the oxygen-deficient defect structural model for Si 3 O molecule also has been provided to research the structures of materials.
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