Pd₄S₃Se₃, Pd₄S₃Te₃, and Pd₄Se₃Te₃: Candidate Two-Dimensional Janus Materials for Photocatalytic Water Splitting

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....