Pentagonal two-dimensional noble-metal dichalcogenide PdSSe for photocatalytic water splitting with pronounced optical absorption and ultrahigh anisotropic carrier mobility

Three stable bulk phase PdSSe materials have been successfully screened by CALYPSO combined with DFT calculations, and two polymorphs of 2D monolayer PdSSe can be exfoliated from them, exhibiting excellent optoelectronic properties.