Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3: Candidate Two-Dimensional Janus Materials for Photocatalytic Water Splitting
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2021-05-17Online Publication Date
2021-05-17Print Publication Date
2021-06-08Embargo End Date
2022-05-17Submitted Date
2021-03-06Permanent link to this record
http://hdl.handle.net/10754/669408
Metadata
Show full item recordAbstract
The anisotropic Janus materials Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3 are demonstrated to be stable based on the cohesive energy, the phonon spectrum, and ab initio molecular dynamics simulation. They are semiconductors with indirect band gaps of 1.25, 0.78, and 1.32 eV, respectively, and exhibit ultrahigh carrier mobilities of up to 9455 cm2 V–1 s–1. Band edges enclosing the redox potentials of water enable photocatalytic water splitting. Importantly, the large intrinsic electric fields of the Janus structures facilitate the migration of photo-generated carriers, which enhances the carrier utilization and, therefore, the solar-to-hydrogen efficiency. The obtained efficiencies of 30.1% for Pd4S3Se3, 38.6% for Pd4S3Te3, and 23.8% for Pd4Se3Te3 surpass the conventional theoretical limit of 18%. In addition, the materials are predicted to catalyze the hydrogen and oxygen evolution reactions. Application potential is identified in electronics, optoelectronics, and photocatalytic water splitting.Citation
Luo, Y., Sun, M., Yu, J., & Schwingenschlögl, U. (2021). Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3: Candidate Two-Dimensional Janus Materials for Photocatalytic Water Splitting. Chemistry of Materials. doi:10.1021/acs.chemmater.1c00812Sponsors
We gratefully acknowledge funding from the Scientific Research Foundation of the Graduate School of Southeast University. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).Publisher
American Chemical Society (ACS)Journal
Chemistry of MaterialsAdditional Links
https://pubs.acs.org/doi/10.1021/acs.chemmater.1c00812ae974a485f413a2113503eed53cd6c53
10.1021/acs.chemmater.1c00812