Heterojunctions of Sc 2 CF 2 /WS 2 and Sc 2 CF 2 /WSe 2 : Theoretical Simulations Reveal Efficient Photocatalytic as well as Photodetection Properties

作者：Pei Yuan, Yang Shen, Deming Ma, Fengjiao Cheng, Shanshan Liu, Ruifeng Chen, Enling Li · 发表于：The Journal of Physical Chemistry C · 年份：2025 · DOI：10.1021/acs.jpcc.5c02730 · 被引用次数：3 · 研究领域：Advanced Photocatalysis Techniques、2D Materials and Applications、Inorganic Chemistry and Materials

Two novel heterojunctions, Sc 2 CF 2 /WS 2 and Sc 2 CF 2 /WSe 2, 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 Sc 2 CF 2 /WS 2 and Sc 2 CF 2 /WSe 2 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. Sc 2 CF 2 /WS 2 and Sc 2 CF 2 /WSe 2 can perform photocatalytic water splitting at pH = 0. Sc 2 CF 2 /WS 2 demonstrates excellent photocatalytic hydrogen production capability. The photodetector of Sc 2 CF 2 /WSe 2 has a high I ph value of up to 17.74 a 0 2 /photon. Sc 2 CF 2 /WSe 2 has a high extinction ratio value (1.1830 × 10 5 ) and sensitivity to visible light close to the IR region. In summary, Sc 2 CF 2 -based heterojunctions are shown to have potential applications in photoelectrocatalytic water decomposition and photodetectors.