Mr. Guangsi Ma Profile

Guangsi Ma

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Proceedings Article | 14 February 2023 Paper

Study on the electronic properties of In2O3 doped with Eu3+: A First Principle Calculation

Fengxue Tan, Guangsi Ma, Jinhua Li, Li Guan

Proceedings Volume 12589, 125890T (2023) https://doi.org/10.1117/12.2668534

KEYWORDS: Europium, Doping, Oxygen, Electrons, Luminescence, Erbium, Ions, Matrices, Luminous efficiency

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As an n-type wide band gap nanomaterial (2.7-2.9 eV), In₂O₃ has an important application in gas sensing, light-emitting diodes, semiconductor lasers, medical imaging and other fields. Research shows that the luminous efficiency of In₂O₃ can be improved through rare earth doping. Eu³⁺, Er³⁺ doping has been widely studied, but there is no relevant explanation for the transition mechanism. In this paper, the formation energy of Eu³⁺ doped in different site as a functional of temperature and electronic properties was calculated by using first principal calculations. The result showed that under O-rich conditions, the formation energy is negative below 500 K regardless of the doping site, which proves that rare earth atoms below 500 K are very easy to be doped, especially Eu³⁺ at the In1(3) (or In1) site and the Eu³⁺ doped decrease the band gap. Then the best synthesis conditions are found to determine the doping site, which provides a theoretical basis for the experiment. At the same time, considering the experimental conditions oxygen vacancy (VO) also exist, we calculated the band structure of the In₂O₃ with VO and Eu³⁺ doped. It provides a basis for in-depth analysis of the function of impurity energy levels formed after rare earth element doping in the experiment from the matrix to the luminous center.

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