Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085, India.
Inorg Chem. 2010 Feb 1;49(3):1152-7. doi: 10.1021/ic9020096.
CeScO(3) was synthesized by a two-step synthesis route involving a combustion method followed by vacuum heating at 1100 degrees C in the presence of Zr sponge which acts as an oxygen getter. The compound was characterized by various techniques such as X-ray diffraction (XRD), high temperature XRD, thermogravimetry, diffuse reflectance (DR)-UV visible spectrophotometry, and Raman spectroscopy. Fluorite-type (F-type) solid solution with composition Ce(0.5)Sc(0.5)O(1.75) was observed as an intermediate during the synthesis of CeScO(3). Only by mere redox reaction was a reversible transformation between fluorite-type structure and perovskites structure observed. CeScO(3) was found as semiconducting oxide with band gap of 3.2 eV arising mainly between O p states in the valence band and Sc d and Ce d states in the conduction band with small contributions coming from Ce f and Sc p states. First-principles potential plane-wave-based calculations were performed for the band gap and its origin in CeScO(3). Photoluminescence measurement showed that CeScO(3) is a potential host material giving broad blue emission. This was further confirmed by demonstrating CeScO(3) doped with 2 mol % Tb(3+) compound as an efficient green light emitter.
CeScO(3) 采用两步合成路线合成，包括燃烧法和在 Zr 海绵存在下于 1100 摄氏度下真空加热，Zr 海绵作为氧清除剂。该化合物通过 X 射线衍射 (XRD)、高温 XRD、热重分析、漫反射 (DR)-紫外可见分光光度法和拉曼光谱等多种技术进行了表征。在 CeScO(3) 的合成过程中观察到萤石型 (F 型) 固溶体，组成 Ce(0.5)Sc(0.5)O(1.75)。仅通过简单的氧化还原反应，观察到萤石型结构和钙钛矿型结构之间的可逆转变。CeScO(3) 被发现为半导体氧化物，带隙为 3.2eV，主要源于价带中的 O p 态和导带中的 Sc d 和 Ce d 态，来自 Ce f 和 Sc p 态的贡献较小。对 CeScO(3) 的带隙及其起源进行了基于第一性原理的赝势平面波计算。光致发光测量表明，CeScO(3)是一种潜在的基质材料，能发出宽的蓝色发射。通过证明掺杂 2mol%Tb(3+)的 CeScO(3)化合物作为高效绿光发射器，进一步证实了这一点。
