Abstract In this paper, a CSVO3 phosphor for white LED has been successfully prepared by solid-state synthesis and has been characterized. The CsVO3 was simulated by Materials Studio software based on density functional theory (DFT). The results show that the CsVO3 sample has a direct optical transition with band gap energy of 3.143 eV. Under ultraviolet excitation in the range of 300–390 nm, the emission spectrum of CsVO3 phosphors ranges from 400 to 700 nm, and its peak emission spectrum is near 492 nm, and shows yellow color fluorescence emission. These results indicate that CsVO3 phosphor can be used as a promising white phosphor for white LED.

中文翻译：

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CsVO3电子结构和光学性质的第一性原理研究

摘要 本文通过固态合成成功制备了一种用于白光LED的CSVO3荧光粉并对其进行了表征。CsVO3 由 Materials Studio 软件基于密度泛函理论 (DFT) 进行模拟。结果表明，CsVO3 样品具有带隙能量为 3.143 eV 的直接光学跃迁。在300-390 nm范围的紫外激发下，CsVO3荧光粉的发射光谱范围为400-700 nm，其发射光谱峰值在492 nm附近，呈黄色荧光发射。这些结果表明 CsVO3 荧光粉可用作白光 LED 的有前途的白色荧光粉。