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Modulated luminescence of zero-dimensional bimetallic all-inorganic halide clusters
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2022-06-13 , DOI: 10.1039/d2qi00620k
Chao Zhang 1 , Xuezhen Feng 2 , Qilin Song 1 , Chaocheng Zhou 1 , Lin Peng 1 , Xiaolin Liu 1 , Hong Chen 2 , Jia Lin 1
Affiliation  

Zero-dimensional (0D) metal halide clusters formed as isolated metal halide polyhedral structures show excellent optical properties and have great potential for various applications in optoelectronic devices. In this study, we reported a series of Rb8CuB(III)3Cl18 single crystals (SCs) constructed from Cu(I) and B(III) (B = In, Tb, etc.) containing lead-free bimetallic halide clusters. Density functional theory calculations have been used to explore the thermodynamic stability of the expected bimetallic halide clusters, in which the ionic radius of B(III) trivalent metal cations should be within the range of 0.74 to 0.99 Å in order to form a stable Rb8CuB(III)3Cl18 0D structure in line with the same structure configuration. By analyzing the effects of different B(III) cations on the structural parameters and optical-physical properties, we found that the luminescence of SCs could be modulated by different B(III) cations, while the luminescence originated from the charge transfer from Cu(I) ions to metal-chloride octahedra. This study reported the rational design of novel-structured Cu(I)-based inorganic lead-free metal halide materials, which paves the way for the exploration of new luminescent materials.

中文翻译:

零维双金属全无机卤化物簇的调制发光

零维(0D)金属卤化物簇形成为孤立的金属卤化物多面体结构,具有优异的光学性能,在光电器件的各种应用中具有巨大的潜力。在这项研究中,我们报道了一系列由含有无铅双金属卤化物的 Cu( I ) 和 B( III )(B = In、Tb等)构成的 Rb 8 CuB( III ) 3 Cl 18单晶 (SCs)集群。密度泛函理论计算已用于探索预期的双金属卤化物簇的热力学稳定性,其中 B( III) 三价金属阳离子应在 0.74 至 0.99 Å 范围内,以形成符合相同结构构型的稳定 Rb 8 CuB( III ) 3 Cl 18 0D 结构。通过分析不同B( III )阳离子对结构参数和光学物理性质的影响,我们发现SCs的发光可以被不同的B( III )阳离子调制,而发光来源于Cu( I ) 离子为金属氯化物八面体。本研究报道了新型结构Cu( I)基无机无铅金属卤化物材料,为探索新型发光材料铺平了道路。
更新日期:2022-06-13
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