التفاصيل البيبلوغرافية
| العنوان: |
Hybrid Density Functional Theory Calculations for the Crystal Structure and Electronic Properties of Al 3+ Doped KDP Crystals. |
| المؤلفون: |
Li, Yang, Li, Zhenshi, Liu, Baoan, Sun, Xun, Xu, Mingxia, Zhang, Lisong, Zhao, Xian, Lei, Guodong |
| المصدر: |
Crystals (2073-4352); May2024, Vol. 14 Issue 5, p410, 12p |
| مصطلحات موضوعية: |
CRYSTAL structure, ELECTRONIC structure, DENSITY functional theory, CRYSTAL optics, CRYSTALS |
| مستخلص: |
Intentionally adding select ions such as Al3+ could be helpful in controlling the crystal habit of KDP crystal for high yield of optics. The study of how Al3+ ions affect crystal quality can provide a basis for selecting an appropriate doping level without negatively affecting the optical properties of crystals. Here, the influence of Al3+ ions on the crystal structure and properties of KDP crystals have been investigated by using first-principles calculations. Theoretical calculations show that Al3+ ions mainly replace K sites in KDP crystals and could complex with intrinsic VH− point defects to form AlK2+ + 2VH− cluster defects. The linear absorption spectra indicate that the presence of Al3+ ions has minimal impact on the linear absorption of KDP crystals, aligning well with the experimental findings. And Al3+ ions could cause a slight shortening of the band gap of KDP crystals. However, these ions could bring significant deformations of O-H bonds. As the concentration of Al3+ ions increase, more O-H bonds linking to PO4 groups are distorted in KDP crystals. As a result, the structural instability could be fast enhanced with increasing the defect concentration. Therefore, high concentrations of Al3+ ions could cause the instability of the crystal structure, which finally affects the laser-induced damage resistance of the KDP crystals. This manuscript contributes to a more comprehensive understanding of the physical mechanisms by which different impurity ions affect the optical properties of KDP crystals. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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