In-Depth Determination of the Microstructure and Energy Transition Mechanism for Nd3+-Doped Yttrium Oxide Laser Crystals
In-Depth Determination of the Microstructure and Energy Transition Mechanism for Nd3+-Doped Yttrium Oxide Laser Crystals
复制标题
深入测定Nd3掺杂氧化钇激光晶体的微观结构和能量转换机制
DOI：
10.1021/acs.jpcc.9b10482
复制
发表时间：
2020-01-23
影响因子：
3.7
通讯作者：
Yeung, Yau-yuen
中科院分区：
文献类型：
--
作者：
Ju, Meng;Xiao, Yang;Yeung, Yau-yuen
稀土Nd3+掺杂氧化钇是一种重要的近红外激光材料，具有良好的化学稳定性和热稳定性。然而，Nd3+掺杂的Y2O_3的微观结构和能量转变机制仍然具有挑战性。在这里，我们用无偏Calypso结构搜索和我们新发展的WEPMD方法系统地研究了掺Nd3+的Y_2O_3的微结构和能量转变。确定了一种新的具有P2空间群对称性的单斜晶系结构。结果表明，掺杂的Nd3+离子准确地取代了基质晶体中的Y3+离子，导致了Y2O3的带隙减小。根据Judd-Ofet理论，在近红外区域预测了大量的能量跃迁。结果表明，H-2((2)11/2)->；I-4(15/2)的能级跃迁约为1033 nm，适合激光作用。首次发现了从I-4(9/2)到H-2((2)11/2)、(4)G(5/2)和(2)G((1)7/2)三条重要的吸收线，它们位于约600 nm处，实验上无法分辨。本研究结果丰富了对Nd：Y2O_3晶体的基本认识，有助于推进新型激光器件的合理设计。
Rare-earth Nd3+-doped yttrium oxide (Y2O3) is an important near-infrared (NIR) laser material with good chemical and thermal stability. However, the microstructure and energy transition mechanism of Nd3+-doped Y2O3 remains challenging. -8 0.8 Herein, we report a systematic study on the microstructure and energy transition of Nd3+-idoped Y2O3 by unbiased CALYPSO structural search and our newly developed WEPMD method. A new monoclinic structure with P2 space group symmetry is identified. It is shown that the doped Nd3+ ion exactly substitutes the Y3+ ion in the host crystal, resulting in the decrease of the energy band gap of Y2O3. Based on the Judd-Ofelt theory, a large number of energy transitions are predicted at the NIR region. The results indicate that the energy transition of H-2((2)11/2) -> I-4(15/2) is about 1033 nm, which makes it a good candidate for laser action. Three important absorption lines from I-4(9/2) to H-2((2)11/2), (4)G(5/2), and (2)G((1)7/2), at approximately 600 nm and indistinguishable by experiment, are uncovered for the first time. The present findings enrich the fundamental understanding of the Nd:Y2O3 crystal and will help advance the rational design of a new type of laser device.