Heterojunctions of Sc₂CF₂/WS₂ and Sc₂CF₂/WSe₂: Theoretical Simulations Reveal Efficient Photocatalytic as well as Photodetection Properties

Two novel heterojunctions, Sc2CF2/WS2 and Sc2CF2/WSe2, were designed. The stability of these heterojunctions was validated through ab initio molecular dynamics simulations followed by a study of their electronic, photocatalytic, and electrocatalytic properties. Band structure analysis indicates that Sc2CF2/WS2 and Sc2CF2/WSe2 are type-II (staggered band structure) indirect band gap semiconductors with band gaps of 1.028 and 1.635 eV, respectively. The two heterojunctions exhibit distinct visible light absorption peaks. Sc2CF2/WS2 and Sc2CF2/WSe2 can perform photocatalytic water splitting at pH = 0. Sc2CF2/WS2 demonstrates excellent photocatalytic hydrogen production capability. The photodetector of Sc2CF2/WSe2 has a high Iph value of up to 17.74 a02/photon. Sc2CF2/WSe2 has a high extinction ratio value (1.1830 × 105) and sensitivity to visible light close to the IR region. In summary, Sc2CF2-based heterojunctions are shown to have potential applications in photoelectrocatalytic water decomposition and photodetectors.