Abstract
Production of clean energy is an efficient way to solve the environmental pollution. We construct hBNC/Janus MoSTe heterojunction as a photocatalyst for hydrogen production from water splitting. The electronic and optical properties of this heterojunction are investigated by the first-principle. The negative binding energy indicates that the process of this heterojunction is exothermic and it tends to exist stably. The 1.42 eV band gap of this heterojunction is suitable for photocatalyst. The results of PDOS show that the band alignment of hBNC/MoSTe is typical type-II. In addition, the built-in electric field makes the path of photo-generated carries belong to Z-scheme. Therefore, the hBNC/MoSTe is a direct Z-scheme heterojunction and has stronger redox properties. The results of Gibbs free energy indicate that the hydrogen evolution reaction (HER) reaction could complete spontaneously under the reduction overpotential (χH2 = 1.38 eV) which is provided by the Photo-generated electrons. The optical coefficient of part visible light is improved compared with monolayer hBNC and MoSTe. Therefore, the h-BNC/MoSTe heterojunction studied here may be a promising candidate for solar-powered Z-scheme photocatalytic water cracking to produce hydrogen, providing a reference for clean energy generation.
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