nd掺杂zga₂Se₄的光致发光和磁性能

IF 1.7 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-07-02 DOI:10.1140/epjb/s10051-025-00990-7

S. G. Asadullayeva, Z. A. Jahangirli

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引用次数: 0

摘要

本研究首次对nd掺杂ZnGa2Se4进行了研究，将光致发光光谱实验分析与理论从头算密度泛函理论（DFT）计算相结合。在红外和可见光区域的光致发光（PL）光谱显示出与钕原子中心内跃迁相关的高强度峰。与未掺杂的化合物比较表明，钕的掺入显著增强了基质内的发射强度。所观察到的光谱变化主要归因于Nd离子的中心内跃迁、从基质到这些跃迁的能量转移以及晶体场效应。DFT计算结果表明，由于形成能最低（- 0.95 eV）， Nd优先占据空位，与该构型中晶格畸变最小一致。总态密度（DOS）和原子投影DOS分析表明，ZnGa2Se4保持了其半导体性质，带隙为2.65 eV，与2.6 eV的实验值非常接近。值得注意的是，Nd掺杂诱导了Nd-4f和Nd-4d轨道产生的净磁矩为3.79 μB，表明自旋向上和自旋向下状态不等价。图形抽象

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Photoluminescence and magnetic properties of Nd-doped ZnGa₂Se₄

This study presents the first investigation of Nd-doped ZnGa₂Se₄, combining experimental analysis through photoluminescence spectroscopy with theoretical ab initio Density Functional Theory (DFT) calculations. Photoluminescence (PL) spectra in the infrared and visible region revealed high-intensity peaks associated with intra-center transitions of neodymium atoms. A comparison with the undoped compound demonstrated that the incorporation of neodymium significantly enhances the emission intensity within the host matrix. The observed spectral variations are primarily attributed to intracenter transitions of Nd ions, energy transfer from the host matrix to these transitions, and crystal field effect. DFT calculation results indicate that Nd preferentially occupies vacancy sites due to the lowest formation energy (− 0.95 eV), aligning with the minimal lattice distortion in this configuration. Total density of states (DOS) and atomic-projected DOS analyses reveal that ZnGa₂Se₄ maintains its semiconducting nature with a bandgap of 2.65 eV, closely matching the experimental value of 2.6 eV. Notably, Nd doping induces magnetic behavior, evidenced by the non-equivalence of spin-up and spin-down states, resulting in a net magnetic moment of 3.79 μB, primarily from Nd-4f and Nd-4d orbitals.