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Phosphorene-Based van der Waals Heterojunction for Solar Water Splitting
Peng Wang1, Jie Meng1, Jing Huang*2, Jia-jun Wang3, Qun-xiang Li*1,4
1.Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;2.School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China;3.College of Chemistry, Tianjin Normal University, Tianjin 300387, China;4.Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
Abstract:
As a clean and renewable future energy source, hydrogen fuel can be produced via solar water splitting. Two-dimensional (2D) black phosphorene (black-P) can harvest visible light due to the desirable band gap, which promises it as a metal-free photocatalyst. However, black-P can be only used to produce hydrogen since the oxidation potential of water locates lower than the position of the valence band maximum. To improve the photocatalytic performance of black-P, here, using black-P and blue phosphorene (blue-P) monolayers, we propose a 2D van der Waals (vdW) heterojunction. Theoretical results, including the band structures, density of states, Bader charge population, charge density di erence, and optical absorption spectra, clearly reveal that the visible light absorption ability is obviously improved, and the band edge alignment of the proposed vdW heterojunction displays a typical type-II feature to effectively separate the photogenerated carriers. At the same time, the built-in interfacial electric field prevents the electron-hole recombination. These predictions suggest that the examined phosphorene-based vdW heterojunction is an efficient photocatalyst for solar water splitting.
Key words:  First-principles, Phosphorene, Band edge alignment, van der Waals heter-junction, Water splitting
FundProject:
磷烯基二维范德瓦尔斯异质结的理论表征
汪 鹏1, 孟 杰1, 黄 静*2, 王加军3, 李群祥*1,4
1.中国科学技术大学化学物理系,合肥 230026;2.安徽建筑大学材料与化工学院,合肥 230601;3.天津师范大学化学院,天津 300387;4.中国科学技术大学合肥微尺度物质科学国家研究中心,合肥 230026
摘要:
本文基于单层黑磷和蓝磷,理论设计出二维范德瓦尔斯异质结、能带结构、态密度、Bader电荷布局、电荷密度差分图及光吸收谱等,计算结果表明它是典型的第二型异质结,有利于光生载流子分离,且可见光捕获能力显著增强. 内禀的界面极化电场能有效阻止光生电子-空穴的复合. 表明磷烯基二维范德瓦尔斯异质结是一类性能优异的光解水催化剂.
关键词:  第一性原理,磷烯,带边匹配,范德瓦尔斯异质结,光解水
DOI:10.1063/1674-0068/cjcp1811244
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