Study of the excitation properties of the Si3O2 cluster under an external electric field |
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| Authors: | Yao Dong-Yong Xu Guo-Liang Liu Xue-Feng Zhang Xian-Zhou and Liu Yu-Fang |
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| Institution: | College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; Pingdingshan Education Institute, Pingdingshan 467000, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China |
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| Abstract: | The structure of the Si3Ox (x=2, 3) cluster is investigated; we find that the geometry of Si3O2 is similar to that of Si3O3 except for the oxygen-deficient defect structure (Si-Si band) which exists only in the Si3O2 cluster. It is known that oxygen-deficient defects are used to explain visible luminescence (especially blue, purple and ultraviolet light) from silicon-based materials, which are directly bound up with the excited states of the molecules. Therefore the excitation properties of the two clusters are also studied. Our results show that the absorption spectrum of Si3O2 is concentrated in the visible light region. In contrast, the absorption spectrum of Si3O3 is mainly located in the ultraviolet light region. The calculations are perfectly consistent with experimental data and also support the theory of oxygen-deficient defects. |
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| Keywords: | Si3O2 and Si3O3 molecules excited state oxygen-deficient defect single-excitation configurations with density functional theory |
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