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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. [ABSTRACT FROM AUTHOR]

In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Electronic structure and optical properties of the CdXO3and ZnXO3(X˭Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3and ZnXO3would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials. [ABSTRACT FROM PUBLISHER]