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论文类型：期刊论文

发表时间：2016-01-27

发表刊物：JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物：SCIE、EI、PubMed、Scopus

卷号：28

期号：3

页面范围：034004

ISSN号：0953-8984

关键字：two-dimensional; semiconductor; photocatalysts; first-principles calculations

摘要：To design two-dimensional (2D) organocatalysts, three series of covalent organic frameworks (COFs) are constructed using bottom-up strategies, i.e. molecular selection, tunable linkage, and functionalization. First-principles calculations are performed to confirm their photocatalytic activity under visible light. Two of our constructed 2D COF models (B1 and C3) are identified as a sufficiently efficient organocatalyst for visible light water splitting. The controllable construction of such COFs from suitable organic subunit, linkage, and functional groups paves the way for correlating band edge alignments and geometry parameters of 2D organic materials. Our theoretical prediction not only provides essential insights into designing 2D-COF photocatalysts for water splitting, but also sparks other technological applications for 2D organic materials.