四面体晶场3d2构型能级图及其在Cr4 + /Mn5 + 掺杂发光材料中的应用,Advanced Theory and Simulations

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四面体晶场3d2构型能级图及其在Cr4 + /Mn5 + 掺杂发光材料中的应用
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-08-04 , DOI: 10.1002/adts.202200466
Zhen Song ₁ , Quanlin Liu ₁

Affiliation

Tanabe–Sugano 图是半个世纪以来3d ⁿ电子能级的成功指南。但是，它只是在正八面体晶场下才发展起来的。随着对3d嵌段过渡金属元素近红外发光研究兴趣的激增，了解通常嵌入在3d ^2构型的Cr^{4 +}和Mn ^{5 +}的能级图成为迫切需求由于离子尺寸较小，四面体位点。尽管八面体中的 3d ⁸配置的 Tanabe–Sugano 图通常被用作 3d ^2的替代四面体中的配置，结果与晶体场强和发射分布不匹配。本工作采用束缚张量算子法推导了四面体晶场中3d ²能级的全解析表达式，并在此基础上首次建立了四面体3d ^{2构型的Tanabe-Sugano图。}还提供了一组用于快速估计的公式

D q / 乙 $Dq/B$

^{值，这表明在 Cr 4+}、Mn ⁵⁺掺杂的发光材料中晶体场强和发射曲线之间的一致性。^{正如所希望的那样，这项工作可以为 3d 2} 元素的发光提供更深入的见解。

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Energy Level Diagram of 3d2 Configuration in Tetrahedral Crystal Field and Its Applications to Cr4 + /Mn5 + -Doped Luminescent Materials

Tanabe–Sugano diagram is a successful guideline for the energy levels of 3dⁿ electrons for half a century. However, it is developed only under the regular octahedral crystal field. With the surging research interests in the near-infra-red luminescence of 3d block transition-metal elements, it becomes an urgent demand to know the energy level diagram of Cr^{4 +} and Mn^{5 +} with 3d² configuration, which are usually embedded in the tetrahedral site due to the smaller ionic size. Although the Tanabe–Sugano diagram of 3d⁸ configuration in octahedron is usually used as a substitution for that of 3d² configuration in tetrahedron, the result mismatches with the crystal field strength and emission profile. In this work, irreducible tensor operator method is applied to derive the full analytical expressions of 3d² energy levels in the tetrahedral crystal field, based on which the Tanabe–Sugano diagram of 3d² configuration in tetrahedron is built for the first time. Also provided is a set of formulas for fast estimation of

D q / B $Dq/B$

values, which shows consistency between the crystal field strength and the emission profile among Cr⁴⁺, Mn⁵⁺-doped luminescent materials. As it is hoped, this work could provide more deep insights into the luminescence of 3d² elements.

更新日期：2022-08-04

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