PdSSe: Two-dimensional pentagonal Janus structures with strong visible light absorption for photovoltaic and photocatalytic applications

• We successfully predicated some new 2D PdSSe Janus structures. • 2D PdSSe Janus structures can be dynamically and thermally stable. • 2D PdSSe Janus structures are polarized semiconductors with charge densities separation character. • 2D PdSSe Janus structures can possess high absorbances in an entire visible region. • 2D PdSSe Janus structures also satisfy the criteria of driving of water splitting in theory.