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首页> 外文会议>CICC-7;China international conference on high-performance ceramics >First-Principles Investigation of Electronic Structural and Optical Properties of Rare Earth Doped β-Si_3N_4 Crystals
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First-Principles Investigation of Electronic Structural and Optical Properties of Rare Earth Doped β-Si_3N_4 Crystals

机译：稀土掺杂β-Si_3N_4晶体电子结构和光学性质的第一性原理研究

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摘要

Based on the density functional theory within the generalized gradient approximation (GGA) method, the geometric structure, electronic and dielectric properties of rare earth (La and Y) doped β-Si_3N_4 were studied and the origin of the differences and similarities among the rare earths (La and Y) characterized in this work were discussed. The fully relaxed structural parameters of β-Si_3N_4 crystal are found to be in good agreement with experimental data. The formation energy calculations indicate that both La and Y atoms are preferentially doped on the Si sites, which is in agreement with previous experimental observations. Furthermore, the calculated band gap of the doped structures decreases significantly, specifically, the larger La atom results in narrower band gap than that of Y doped β-Si_3N_4. The reason was extensively analyzed by the density of states (DOS). Subsequently, the dielectric function, absorption coefficient of the polycrystalline were compared with these values for plane polarized at [100] and [001] directions. The calculations show that the optical dielectric constant in the rare earth (especially La) doped structures increase remarkably, compared with the undoped β-Si_3N_4.
机译：基于广义梯度近似（GGA）方法中的密度泛函理论，研究了稀土（La和Y）掺杂的β-Si_3N_4的几何结构，电子和介电性能，并研究了稀土之间异同的起源。 （La和Y）在这项工作中的特点进行了讨论。发现β-Si_3N_4晶体的完全弛豫的结构参数与实验数据良好吻合。形成能的计算表明，La和Y原子都优先掺杂在Si位置上，这与以前的实验观察结果是一致的。此外，所计算的掺杂结构的带隙显着减小，具体地，与Y掺杂的β-Si_3N_4相比，较大的La原子导致较窄的带隙。原因由状态密度（DOS）进行了广泛分析。随后，将多晶的介电函数，吸收系数与在[100]和[001]方向极化的平面的这些值进行比较。计算表明，与未掺杂的β-Si_3N_4相比，稀土（尤其是La）掺杂结构中的光学介电常数显着提高。

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