First-principles calculation the electronic structure and the optical properties of Mn-decorated g-C₃N₄ for photocatalytic applications

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• 作者：Weibin Zhang ; Hoon Young Cho ; Zhijun Zhang…
• 关键词：Density functional theory ; g ; C3N4 ; Mn ; decorated ; Photocatalyst
• 刊名：Journal of the Korean Physical Society
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：69
• 期：9
• 页码：1445-1449
• 全文大小：949 KB
• 刊物主题：Physics, general; Theoretical, Mathematical and Computational Physics; Particle and Nuclear Physics;
• 出版者：Springer Netherlands
• ISSN：1976-8524
• 卷排序：69

文摘

The electronic structure and the optical properties of Mn-decorated graphitic carbon nitride (g-C₃N₄) were investigated using the density functional method. The large absorption energy of the Mn atoms on the g-C₃N₄ surface was found to suppress the clustering of the Mn atoms, which led to a conservation of the photocatalytic activity. The electronic structures of the Mn-decorated g-C₃N₄ showed that impurity energy levels emerged in the forbidden band of g-C₃N₄ and that the band edge of g-C₃N₄ shifted upward to 0.40 eV. In addition, the calculated optical constants showed that the novel photon absorption in the range of visible light originated from electronic transitions from the N 2p states in the upper valence band to impurity Mn 3d states. Moreover, the photon absorption reached a maximum when all sites of triangular N holes were decorated with Mn atoms. Our results provide evidence that the Mn-decorated C₃N₄ system could be a highly-efficient photocatalyst for solar light due to the extension of the range of photon absorption to include almost all visible light.