Two-Dimensional GeC/MXY (M = Zr, Hf; X, Y = S, Se) Heterojunctions Used as Highly Efficient Overall Water-Splitting Photocatalysts
Guangzhao Wang,
Wenjie Xie,
Sandong Guo,
Junli Chang,
Ying Chen,
Xiaojiang Long,
Liujiang Zhou,
Yee Sin Ang,
Hongkuan Yuan
Affiliations
Guangzhao Wang
School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China
Wenjie Xie
School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China
Sandong Guo
School of Electronic Engineering, Xi’an University of Posts and Telecommunications, Xi’an 710121, China
Junli Chang
School of Physical Science and Technology, Southwest University, Chongqing 400715, China
Ying Chen
School of Electronic and Information Engineering, Anshun University, Anshun 561000, China
Xiaojiang Long
School of Electronic Information Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, Yangtze Normal University, Chongqing 408100, China
Liujiang Zhou
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China
Yee Sin Ang
Science, Mathematics and Technology, Singapore University of Technology and Design, Singapore 487372, Singapore
Hongkuan Yuan
School of Physical Science and Technology, Southwest University, Chongqing 400715, China
Hydrogen generation by photocatalytic water-splitting holds great promise for addressing the serious global energy and environmental crises, and has recently received significant attention from researchers. In this work, a method of assembling GeC/MXY (M = Zr, Hf; X, Y = S, Se) heterojunctions (HJs) by combining GeC and MXY monolayers (MLs) to construct direct Z-scheme photocatalytic systems is proposed. Based on first-principles calculations, we found that all the GeC/MXY HJs are stable van der Waals (vdW) HJs with indirect bandgaps. These HJs possess small bandgaps and exhibit strong light-absorption ability across a wide range. Furthermore, the built-in electric field (BIEF) around the heterointerface can accelerate photoinduced carrier separation. More interestingly, the suitable band edges of GeC/MXY HJs ensure sufficient kinetic potential to spontaneously accomplish water redox reactions under light irradiation. Overall, the strong light-harvesting ability, wide light-absorption range, small bandgaps, large heterointerfacial BIEFs, suitable band alignments, and carrier migration paths render GeC/MXY HJs highly efficient photocatalysts for overall water decomposition.
