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First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-03-17 , DOI: 10.1021/acs.chemmater.3c00305 Mingzhe Liu 1, 2 , Hei-Yui Kai 3 , Anjun Huang 3 , Chang-Kui Duan 1, 2 , Ka-Leung Wong 3 , Peter A. Tanner 3
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-03-17 , DOI: 10.1021/acs.chemmater.3c00305 Mingzhe Liu 1, 2 , Hei-Yui Kai 3 , Anjun Huang 3 , Chang-Kui Duan 1, 2 , Ka-Leung Wong 3 , Peter A. Tanner 3
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First-principles calculations have been performed for bismuth and iron doped into the lattices BaAl12O19 (BAO) and CaAl12O19 (CAO). Experimental data for the optical spectra of CAO at temperatures down to 10 K are presented to support the calculation results. Even undoped samples of CAO exhibit luminescence bands due to trace impurities in the starting materials employed for synthesis. In particular, Mn4+ is ubiquitous. The near-infrared emission band at ∼810 nm in CAO is assigned to Fe3+ at the five-coordinated bipyramidal Al site. The near-ultraviolet emission of Bi-doped CAO is assigned to Bi3+ at the Ca site. The family MAO (M = Ba, Sr, and Ca) has been widely adopted for use as phosphors, when doped with transition metal or lanthanide ions, and the present study highlights the importance of reagent chemical purity in order to avoid energy losses and emission integrity via chemical impurity emissions. The emission wavelength of ∼810 nm presents interesting applications.
中文翻译：
碱土六铝酸盐中痕量杂质和近红外发射的第一性原理和实验研究
已经对掺杂到晶格 BaAl 12 O 19 (BAO) 和 CaAl 12 O 19 (CAO) 中的铋和铁进行了第一性原理计算。给出了温度低至 10 K 时 CAO 光谱的实验数据以支持计算结果。由于用于合成的起始材料中的微量杂质，即使未掺杂的 CAO 样品也会显示发光带。特别是，Mn 4+无处不在。CAO 中 ~810 nm 的近红外发射带分配给五配位双锥 Al 位点的Fe 3+ 。Bi-doped CAO 的近紫外发射归属于 Bi 3+在 Ca 站点。MAO 家族（M = Ba、Sr 和 Ca）在掺杂过渡金属或镧系元素离子时已被广泛用作荧光粉，本研究强调了试剂化学纯度的重要性，以避免能量损失和排放通过化学杂质排放的完整性。~810 nm 的发射波长呈现出有趣的应用。
更新日期：2023-03-17
中文翻译：
碱土六铝酸盐中痕量杂质和近红外发射的第一性原理和实验研究
已经对掺杂到晶格 BaAl 12 O 19 (BAO) 和 CaAl 12 O 19 (CAO) 中的铋和铁进行了第一性原理计算。给出了温度低至 10 K 时 CAO 光谱的实验数据以支持计算结果。由于用于合成的起始材料中的微量杂质，即使未掺杂的 CAO 样品也会显示发光带。特别是，Mn 4+无处不在。CAO 中 ~810 nm 的近红外发射带分配给五配位双锥 Al 位点的Fe 3+ 。Bi-doped CAO 的近紫外发射归属于 Bi 3+在 Ca 站点。MAO 家族（M = Ba、Sr 和 Ca）在掺杂过渡金属或镧系元素离子时已被广泛用作荧光粉，本研究强调了试剂化学纯度的重要性，以避免能量损失和排放通过化学杂质排放的完整性。~810 nm 的发射波长呈现出有趣的应用。
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