Research on Molecular Structure and Electronic Properties of Ln<sup>3+</sup> (Ce<sup>3+</sup>, Tb<sup>3+</sup>, Pr<sup>3+</sup>)/Li<sup>+</sup> and Eu<sup>2+</sup> Co-Doped Sr<sub>2</sub>Si<sub>5</sub>N<sub>8</sub> via DFT Calculation

Research on Molecular Structure and Electronic Properties of Ln<sup>3+</sup> (Ce<sup>3+</sup>, Tb<sup>3+</sup>, Pr<sup>3+</sup>)/Li<sup>+</sup> and Eu<sup>2+</sup> Co-Doped Sr<sub>2</sub>Si<sub>5</sub>N<sub>8</sub> via DFT Calculation

We use density functional theory (DFT) to study the molecular structure and electronic band structure of Sr<sub>2</sub>Si<sub>5</sub>N<sub>8</sub>:Eu<sup>2+</sup> doped with trivalent lanthanides (Ln<sup>3+</sup> = Ce<sup>3+</sup&g...

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Bibliographic Details
Main Authors: Ziqian Yin, Meijuan Li, Jianwen Zhang, Qiang Shen
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
first principles
density functional theory calculations
electronic structure
photoluminescence material
Sr<sub>2</sub>Si<sub>5</sub>N<sub>8</sub>:Eu<sup>2+</sup>
Online Access:https://www.mdpi.com/1420-3049/26/7/1849

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https://www.mdpi.com/1420-3049/26/7/1849

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