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可见光水分解光催化剂:二维A5B4O15钙钛矿材料的能带设计
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论文题目:Towards Visible-Light Water Splitting Photocatalysts: Band Engineering of two-dimensional A5B4O15 perovskites
论文作者:Dihua Wu, Xu Zhang, Yu Jing, Xudong Zhao, Zhen Zhou*
发表期刊:Nano Energy, 2016(28): 390-396   [ pdf ]

Photocatalytic water splitting is a promising route to achieve renewable hydrogen production. In this work, a series of A5B4O15 (A=Ca, Sr, Ba; B=V, Nb, Ta) layered perovskite materials, were investigated through density functional theory computations. We revealed that changing B ions can modify the band gap, and A-ion substitution can tune the band-edge position. Therefore, through A/B ion combination, we can realize the band engineering of A5B4O15 materials. Electron/hole effective mass and water adsorption of A5B4O15 materials were also explored. Further investigations suggest that Ca5V4O15 nanosheet, with an appropriate band gap and an optimal band-edge position, would be a promising photocatalyst for visible-light water splitting.