文献类型：期刊文献

英文题名：Theoretical investigation of an arsenene/g-C6N6 van der Waals heterojunction: a direct Z-scheme system with high photocatalytic efficiency

作者：Sun, Zhengdong[1];Ma, Jiaxin[1];Zhu, Junhao[1];Shen, Yifei[1];Wang, Xiao[1];Zhang, Meng[1];Zhen, Kaiyi[2]

机构：[1]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China;[2]Jiangsu Univ, Sch Food & Biol Engn, Zhenjiang 212013, Jiangsu, Peoples R China

年份：2025

卷号：27

期号：13

起止页码：6473

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20251218082589);WOS:【SCI-EXPANDED(收录号:WOS:001445917000001)】；

基金：The work is financially supported by the East China University of Science and Technology, China. In addition, we would like to express our sincere appreciation to our esteemed collaborators and dedicated team members for their invaluable contributions to this work. It is through their collective efforts that we are able to advance scientific understanding and drive innovation in our field.

语种：英文

外文关键词：Cell proliferation - Hard coatings - Hydrogen evolution reaction - Lattice mismatch - Layered semiconductors - Light absorption - Liquid crystals - Photocatalytic activity - Protective coatings - Wide band gap semiconductors

摘要：With advancements in algorithms and computational power, theoretical calculations have become increasingly feasible for designing and constructing functional materials. In this study, we utilized density functional theory (DFT) to investigate the new arsenene/g-C6N6 van der Waals heterojunction, which forms a direct Z-scheme system with an indirect bandgap of 1.41 eV and a minimal lattice mismatch of just 1.4%. The heterojunction's band edge positions are favorable for overall water splitting across a wide strain range (-6% to +6%) and varying pH conditions. Photocatalytic analysis reveals that the oxygen evolution reaction (OER) proceeds spontaneously under light irradiation, while the hydrogen evolution reaction (HER) requires an energy barrier of 0.47 eV, which can be further reduced to 0.2 eV under -6% compressive strain. The heterojunction also demonstrates enhanced visible light absorption, with a redshift in the absorption spectrum under biaxial strain, significantly boosting solar energy utilization. Remarkably, the heterojunction achieves a solar-to-hydrogen (STH) conversion efficiency of 47.84%, outperforming many previously reported photocatalytic materials. With a strong interfacial binding energy of -27.54 meV & Aring;-2, confirmed by molecular dynamics simulations, its exceptional structural stability positions it as a promising candidate for experimental realization. These findings underscore the potential of the arsenene/g-C6N6 heterojunction as a high-performance platform for advanced photocatalytic applications.