First-principles calculations were used to simulate the aggregation of the peroxy chain defect POL and the oxygen vacancy defect ODC(I). Defect aggregation’s electronic structure and optical properties were investigated. The two defects were most likely to accumulate on a 6-membered ring in ortho-position. When the two defects are aggregated, it is discovered that 0.75 ev absorption peaks appear in the near-infrared band, which may be brought on by the addition of oxygen vacancy defect ODC(I). We can draw the conclusion that the absorption peak of the aggregation defect of ODC(I) defect and POL is more prominent in the near infrared region and visible light area than ODC(I) defect and POL defect.
