Li Xiaofei, Wang Binbin, Song Tingting, Zhang Min, Zeng Tixian, Chen Jiang, Zhang Feiquan
School of Physics and Astronomy, China West Normal University, Nanchong 637002, China.
College of Optoelectronic Engineering, Chengdu University of Information Technology, Chengdu 610225, China.
Micromachines (Basel). 2023 Jan 31;14(2):358. doi: 10.3390/mi14020358.
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.
第一性原理计算用于模拟过氧链缺陷POL和氧空位缺陷ODC(I)的聚集。研究了缺陷聚集的电子结构和光学性质。这两种缺陷最有可能在邻位的六元环上积累。当这两种缺陷聚集时，发现在近红外波段出现0.75电子伏特的吸收峰，这可能是由于氧空位缺陷ODC(I)的加入所致。我们可以得出结论，ODC(I)缺陷和POL的聚集缺陷在近红外区域和可见光区域的吸收峰比ODC(I)缺陷和POL缺陷更突出。
