Journal
APPLIED SURFACE SCIENCE
Volume 614, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2022.156254
Keywords
Heterostructure; Photocatalytic; Hydrogen evolution; Doped monolayer; Strain engineering; Water splitting
Categories
Funding
- National Natural Science Foundation of China [11874192]
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The study shows that efficiency in converting solar energy to hydrogen can be significantly enhanced through doping and constructing heterostructures. Specifically, the Se-doped AgInP2S6 monolayer and AgInP2S3Se3/AgInP2S3Te3 heterostructures exhibit high efficiency and energy conversion efficiency. Furthermore, strain engineering also has a significant impact on efficiency.
To achieve high solar-to-hydrogen efficiency (eta'STH), we identify the geometrical structures of seven hetero-structures comprising the pristine and doped AgInP2S6 monolayers and confirm the stabilities. The electronic properties by HSE06 with dipole corrections are used to demonstrate the charge polarization and the built-in electric field in heterostructure. The direct Z-schemes for hydrogen evolution on the heterostructures are con-structed based on the projected band edge potentials of each monolayer, and the corresponding s are evaluated. The results demonstrate that both doping and constructing heterostructure can significantly boost the s. Remarkably, the Se-doped AgInP2S6 monolayer promotes the from 6.41% to 12.50%, while the two configura-tions of the AgInP2S3Se3/AgInP2S3Te3 heterostructure raise to 17.59% and 19.88%, respectively. The corre-sponding total energy conversion efficiency reach 0.37% and 0.43%. Moreover, strain engineering significantly impacts with either boosting or degrading effects depending on the different strains. The highest of 31.17% can be achieved for the AgInP2S3Se3/AgInP2S3Te3 heterostructure under 4% biaxial tensile strain. The changes of -0.15-1.69 eV for the Gibbs free energies in the hydrogen evolution reactions indicate these reactions are feasible in thermodynamics. Therefore, the heterostructures based on the Se/Te doped AgInP2S6 monolayers, especially the AgInP2S3Se3/AgInP2S3Te3 one, are a potential candidate for developing high efficient photocatalysts.
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