期刊论文

Liu, Li-Min;Lau, Woon-Ming

英文

Scientific Reports

2045-2322

2016

6

1

32764

10.1038/srep32764

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51572016, U1530401, 11447011, 51602092]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2016T90029]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [2015JJ6013]; Construct Program for Key Disciplines in Hunan Province; Beijing Computational Science Research Center; Chengdu Science & Technology Development Center; Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC); Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund

本校为其他机构

The electronic structures and photocatalytic properties of bismuth oxyhalide bilayers (BiOX1/BiOX2, X1 and X2 are Cl, Br, I) are studied by density functional theory. Briefly, their compositionally tunable bandgaps range from 1.85 to 3.41 eV, suitable for sun-light absorption, and all bilayers have band-alignments good for photocatalytic water-splitting. Among them, heterogeneous BiOBr/BiOI bilayer is the best as it has the smallest bandgap. More importantly, photo-excitation of BiOBr/BiOI leads to electron supply to the conduction band minimu...