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Atomistic Perspective on the Intrinsic White-Light Photoluminescence of Rare-Earth Free MgMoO4 Nanoparticles
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.cgd.0c00757 Anderson A. G. Santiago 1 , Marisa C. Oliveira 1 , Renan A. P. Ribeiro 2, 3 , Ricardo L. Tranquilin 2 , Elson Longo 2 , Sergio R. de Lázaro 4 , Fabiana V. Motta 1 , Mauricio R. D. Bomio 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.cgd.0c00757 Anderson A. G. Santiago 1 , Marisa C. Oliveira 1 , Renan A. P. Ribeiro 2, 3 , Ricardo L. Tranquilin 2 , Elson Longo 2 , Sergio R. de Lázaro 4 , Fabiana V. Motta 1 , Mauricio R. D. Bomio 1
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Intrinsic white-light photoluminescent rare-earth free materials are promising candidates in the field of environment-friendly optical devices. They are important because white-light materials such as LED devices contribute to safe-energy from photoluminescent emission, which simulates daylight in brightness and comfort at home and/or within industrial environments. Thus, it is a natural path that experimental and theoretical efforts can be combined to understand the best way to reach superior photoluminescent properties in materials. The ultrasonic spray pyrolysis method was employed in this study to synthesize shape-oriented MgMoO4 nanoparticles with different morphologies after heat treament, which exhibits singular photoluminescence emission spectra with intrinsic white-light emission. For a deep discussion on the electronic structure, quantum mechanical calculations at the DFT/B3LYP level were performed such as in monoclinic β-MgMoO4 bulk in its surfaces combined with the Wulff construction. The wideband approach was considered for investigating fundamental and excited electronic states (singlet and triplet). The morphological analysis indicates a thermal-active morphological modulation that induces the stabilization of hexagonal planes such as (100) and (010). The DFT calculations enabled us to understand the charge-transfer process along [MgO6] and [MoO4] clusters from characterizing fundamental singlet (s) and the excited singlet (s*) and triplet (t*) electronic states.
中文翻译：
稀土自由MgMoO 4纳米粒子的固有白光光致发光的原子学观点
固有的白光光致发光的不含稀土的材料是环保光学器件领域中有希望的候选者。它们之所以重要，是因为白光材料（例如LED器件）有助于从光致发光发射中获取安全能量，光致发光模拟了日光在家中和/或工业环境中的亮度和舒适度。因此，自然而然地可以将实验和理论上的努力结合起来，以了解达到材料优异光致发光性能的最佳方法。本研究采用超声喷雾热解法合成形状取向的MgMoO 4热处理后具有不同形态的纳米粒子，其显示出具有固有白光发射的奇异光致发光发射光谱。有关电子结构进行了深入探讨，在DFT / B3LYP水平量子力学计算作为斜晶系β-MgMoO进行这样4散装在其表面与施工伍尔夫组合。考虑使用宽带方法研究基本的和激发的电子状态（单重态和三重态）。形态分析表明，热活性形态调制引起六边形平面（如（100）和（010））的稳定。DFT计算使我们能够了解[MgO 6 ]和[MoO 4的电荷转移过程]从表征基本单重态（s）以及激发单重态（s *）和三重态（t *）电子状态的特征中聚类。
更新日期：2020-10-07
中文翻译：
稀土自由MgMoO 4纳米粒子的固有白光光致发光的原子学观点
固有的白光光致发光的不含稀土的材料是环保光学器件领域中有希望的候选者。它们之所以重要，是因为白光材料（例如LED器件）有助于从光致发光发射中获取安全能量，光致发光模拟了日光在家中和/或工业环境中的亮度和舒适度。因此，自然而然地可以将实验和理论上的努力结合起来，以了解达到材料优异光致发光性能的最佳方法。本研究采用超声喷雾热解法合成形状取向的MgMoO 4热处理后具有不同形态的纳米粒子，其显示出具有固有白光发射的奇异光致发光发射光谱。有关电子结构进行了深入探讨，在DFT / B3LYP水平量子力学计算作为斜晶系β-MgMoO进行这样4散装在其表面与施工伍尔夫组合。考虑使用宽带方法研究基本的和激发的电子状态（单重态和三重态）。形态分析表明，热活性形态调制引起六边形平面（如（100）和（010））的稳定。DFT计算使我们能够了解[MgO 6 ]和[MoO 4的电荷转移过程]从表征基本单重态（s）以及激发单重态（s *）和三重态（t *）电子状态的特征中聚类。
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