Electronic structures and optical properties of (Ph4P)MX2 (M = Cu, Ag; X = Cl, Br)
Electronic structures and optical properties of (Ph4P)MX2 (M = Cu, Ag; X = Cl, Br)
复制标题
(Ph4P)MX2 (M = Cu, Ag; X = Cl, Br) 的电子结构和光学性质
DOI：
10.1016/j.jssc.2022.123626
复制
发表时间：
2022
影响因子：
3.3
通讯作者：
Saparov, Bayram
中科院分区：
文献类型：
--
作者：
Popy, Dilruba A.;Creason, Tielyr D.;Zhang, Zheng;Singh, David J.;Saparov, Bayram
近年来，所有无机铜（I）卤化物已成为一类令人兴奋的新型光学材料，表现出高效的光致发光（PL）特性。本文报道了一系列以四苯基磷（Ph 4P+）为有机组分的铜（I）和银（I）的混合卤化物（Ph 4P）MX 2（M = Cu，Ag; X = Cl，Br）的合成和表征。解决了全无机卤化铜（I）的缺点之一，包含大体积有机Ph 4P+阳离子提高了杂化化合物的稳定性;（Ph 4P）MX 2在长期环境空气暴露后没有显示出降解的迹象。发现这些化合物对于Cu（I）和Ag（I）卤化物表现出异常弱的发光性质。我们结合实验和密度泛函理论（DFT）的研究属性这些化合物的对比光学性质，以其独特的晶体和电子结构。这项工作为探索低成本和低毒性的金属卤化物发光应用提供了新的材料设计视角。
In recent years, all inorganic copper(I) halides have emerged as an exciting new class of optical materials that demonstrate high-efficiency photoluminescence (PL) properties. Here, we report the synthesis and characterization of a series of hybrid copper(I) and silver(I) halides (Ph4P)MX2(M = Cu, Ag; X = Cl, Br) containing tetraphenylphosphonium (Ph4P+) cation as the organic component. Addressing one of the shortcomings of all-inorganic copper(I) halides, inclusion of the bulky organic Ph4P+cation improves the stability of the hybrid compounds; (Ph4P)MX2show no sign of degradation upon long-term ambient air exposure. The compounds are found to exhibit unusually weak light emission properties for Cu(I) and Ag(I) halides. Our combined experimental and density-functional theory (DFT) studies attribute the contrasting optical properties of these compounds to their unique crystal and electronic structures. This work provides new materials design perspectives to explore low cost and low toxicity metal halides for light emission applications.