| Cite this article as: Li Ping,Yin Wei,Pan Xue-Cong,Pang Guo-Wang,Ma Ya-Bin,Yang Ya-Hong,Yang Fei-Yu,Zhang Pan,Qin Yan-Jun. Theoretical Study on the Effect of Li Doping on the Photoelectric Properties of 4H-SiC [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 026004 (in Chinese) |
| Theoretical Study on the Effect of Li Doping on the Photoelectric Properties of 4H-SiC |
| Hits 211 Download times 313 Received:May 23, 2023 Revised:July 18, 2023 |
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| DOI
10.19855/j.1000-0364.2025.026004 |
| Key Words
Li doping, 4H-SiC, electronic structure, optical properties, first principles |
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| Abstract
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| The electronic structure and optical properties of Li doped 4H-SiC system are calculated by the first principle method based on density functional theory. The results show that the 4H-SiC before and after doping are indirect bandgap semiconductors, and n-type semiconductors are formed after Li element interstitial doping. Impurity levels appear in the bandgap of Li element substitution doping system, reducing the energy required for electronic transitions. The analysis of the charge differential density plot shows that the loss of electrons in Li atoms leads to a decrease in the covalence of Li-C bonds and Li-Si bonds, mainly ionic. In the visible light region, compared to the 4H-SiC system, the absorption peak of the doped system has been improved. Among them, the Li interstitial doped system has the smallest absorption band edge and the highest absorption peak. The doped 4H-SiC system can absorb infrared, visible, and ultraviolet lights, indicating that Li doping can effectively expand the response range of 4H-SiC to light. |
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