Photocatalytic hydrogen generation from overall water splitting with direct Z-scheme driven by two-dimensional InTe/Bismuthene heterostructure

The photocatalytic direct Z-scheme driven by two-dimensional (2D) heterostructure often achieve high solar-to-hydrogen conversion efficiency (hSTH). However, the favorable 2D heterostructure is not easily identified. Here, we identify a 2D heterostructure with InTe and Bismuthene monolayers and confirm the most stable configurations. The band alignments and built-in electric fields both turn out to satisfy the requirement of the direct Z-scheme for hydrogen evolution reaction. In addition, the optical absorption, mobility, hSTH and the change in Gibbs free energy is used to justify the photocatalytic performance. The maximum hSTH can reach 9.67% which is significantly higher than 4.22% of the InTe monolayer. Moreover, the hSTH of the heterostructure can be raised to 16.17% under +9% biaxial strains, indicating that strains have a controlling effect on the hSTHs. The alterations in Gibbs free energies of 1.72-2.12 eV assure the hydrogen evolution reactions are feasible in thermodynamics. Therefore, the present InTe/Bismuthene heterostructure has potential applications in driving photocatalytic hydrogen generation from overall water splitting under the irradiation of sunlight.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.