ZHANG Jun,LEI Shu-lai.Interlayer-decoupled BiOX (X=Cl, Br, and I) sheets for photocatalytic water splitting:a computational study[J].Optoelectronics Letters,2021,17(1):32-35 Interlayer-decoupled BiOX (X=Cl, Br, and I) sheets for photocatalytic water splitting:a computational study Author Name Affiliation ZHANG Jun  School of Network Engineering, Wuhu Institute of Technology, Wuhu 241003, China  LEI Shu-lai  Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China  Abstract:       In this work, we comprehensively study the electronic and photocatalytic properties of single-layer and multilayer bismuth oxyhalides BiOX (X=Cl, Br, and I) sheets by means of extensive density functional theory, which have been successfully synthesized in the previous experimental studies. Our computational simulations show that single-layer BiOX sheets possess indirect band gap, suitable band edge alignments, and pronounced optical properties, suggesting that they can be utilized as photocatalysts for splitting H2O into H2 and O2 from theoretical aspects. In the case of multilayer BiOX sheets, some primary physical properties determined the photocatalytic performance are rather robust, almost independent of the layer number. According to these calculated results, we are optimistic that BiOX sheets, especially for single-layer BiOI, have great chances to be used for photocatalytic water splitting. Hits: 636 Download times: 21 View Full Text    Download reader