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Ru4+-assisted phase transition in VO2 nanoparticles: Electronic structures and optical properties
Vacuum ( IF 3.8 ) Pub Date : 2021-07-28 , DOI: 10.1016/j.vacuum.2021.110495
Lanli Chen 1, 2, 3 , Hui Xiong 1 , Yuanyuan Cui 2 , Hongjie Luo 2 , Yanfeng Gao 2, 3
Affiliation  

VO2 is a promising thermochromic material for smart windows. The major challenge for its practical application is to strike a balance between a comfortable phase transition temperature (Tc) close to room temperature and high transmittance (T) in the visible light range. Herein, we investigated the phase transition behavior of Ru-doped VO2 using first-principles calculations. The results showed that Ru-doped VO2 can be more easily realized under O-rich conditions than under V-rich conditions. Tc is sensitive to the Ru-dopant concentration and dopant symmetry, which are related to changes in the atomic and electronic structures. Furthermore, the optical band gap for RuxV1-xO2(M) first increases and then decreases with increasing Ru content. Moreover, the switching between insulating and metallic states in RuxV1-xO2(M) can be modulated by controlling the Ru-dopant concentration, and the band gap is reduced from 0.69 eV to 0 eV with increasing Ru-dopant concentration. Additionally, Ru doping can enhance the visible and infrared light transmission (T) of VO2 materials within their very narrow energy ranges. These results provide another way to promote the thermochromic properties of VO2 for application in smart windows.



中文翻译:

VO2 纳米粒子中 Ru4+ 辅助的相变:电子结构和光学特性

VO 2是一种很有前途的智能窗户热致变色材料。对于其实际应用的主要挑战是要在一个舒适的相转变温度(之间的平衡Ť Ç)接近室温和高透射率(Ť在可见光范围内)。在此,我们使用第一性原理计算研究了 Ru 掺杂的 VO 2的相变行为。结果表明,Ru 掺杂的VO 2在富O 条件下比在富V 条件下更容易实现。Ť ç对 Ru 掺杂剂浓度和掺杂剂对称性敏感,这与原子和电子结构的变化有关。此外,Ru x V 1- x O 2 (M)的光学带隙随着Ru 含量的增加先增大后减小。此外,Ru x V 1- x O 2 (M)绝缘态和金属态之间的转换可以通过控制 Ru 掺杂浓度来调节,随着 Ru 掺杂浓度的增加,带隙从 0.69 eV 减小到 0 eV . 此外,Ru 掺杂可以增强VO 2的可见光和红外光透射率 ( T )材料在其非常窄的能量范围内。这些结果提供了另一种方法来促进 VO 2的热致变色特性,以应用于智能窗户。

更新日期:2021-08-01
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