First-principles studies on the electronic and optical properties of Fe-doped potassium dihydrogen phosphate crystal
First-principles studies on the electronic and optical properties of Fe-doped potassium dihydrogen phosphate crystal
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DOI：
10.1016/j.commatsci.2017.11.035
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发表时间：
2018-02
影响因子：
3.3
通讯作者：
Yongqiang Liu;Xiangcao Li;Jian Wu;Bao’an Liu;D. Geng;Yanning Zhang
中科院分区：
文献类型：
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作者：
Yongqiang Liu;Xiangcao Li;Jian Wu;Bao’an Liu;D. Geng;Yanning Zhang
在这项工作中，我们对完美的铁掺杂磷酸二氢钾（KDP）的电子结构和光学性质进行了第一性原理计算。用Fe(Fe-KDP)部分取代完美KDP中的P，在Fe-KDP的带隙中引起缺陷态，使其带隙缩小至3.8eV(相应的光学吸收波长为355nm)。我们还在介电函数、吸收光谱、L(ω)、k(ω) 和 R(ω) 曲线中看到了由 Fe 掺杂点缺陷引起的杂质峰。所有这些结果可以为深入了解KDP晶体的光学性质提供良好的基础。
In this work, we performed first-principles calculations on the electronic structure and optical properties of the perfect and Fe-doped potassium dihydrogen phosphate (KDP). The partial substitution of P in perfect KDP with Fe (Fe-KDP) induced defect states in the band gap of Fe-KDP, narrowing its band gap to 3.8 eV (the corresponding optical absorption wavelength is 355 nm). We also see the impurity peaks induced by the Fe-doped point defects in dielectric function, absorb spectrum, L(ω), k(ω) and R(ω) curves. All of the results can provide the good basis for deeply understanding the optical properties of the KDP crystal.