摘要
In this work, we comprehensively study the electronic and photocatalytic properties of single-layer and multilayer bismuth oxyhalides Bi OX(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 Bi OX sheets possess indirect band gap, suitable band edge alignments, and pronounced optical properties, suggesting that they can be utilized as photocatalysts for splitting H_(2)O into H_(2) and O_(2) from theoretical aspects. In the case of multilayer Bi OX 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 Bi OX sheets, especially for single-layer Bi OI, have great chances to be used for photocatalytic water splitting.
作者
张俊
类淑来
ZHANG Jun;LEI Shu-lai(School of Network Engineering,Wuhu Institute of Technology,Wuhu 241003,China;Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices,Hubei University of Arts and Science,Xiangyang 441053,China)
基金
This work has been supported by the Project of Department of Education Anhui Province(Nos.gxyq ZD2016593 and KJ2019ZD67)
the Project of Hubei University of Arts and Science(No.2020kypytd002)
the Xiangyang Science and Technology Research and Development(No.2020YL09)。
