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- W4308998415 abstract "• Type-II WSe 2 /MoSi 2 N 4 heterojunction promotes the separation of photoexcited electron-hole pairs. • The rapid separation and slow recombination of the photoexcited electron-hole pairs demonstrate the high quantum efficiency of WSe 2 /MoSi 2 N 4 heterojunction. • WSe 2 /MoSi 2 N 4 heterojunction possesses superior optical absorption (10 5 cm -1 ), low overpotential for OER (0.60 V), and outstanding light absorption properties. • The photocatalytic water splitting can occur spontaneously on the surface of WSe 2 /MoSi 2 N 4 heterojunction. The use of semiconductor photocatalysis for hydrogen production is an ideal approach for achieving solar energy and conversion. In this work, we systematically examine the photocatalytic properties of WSe 2 /MoSi 2 N 4 van der Waals heterojunctions using first-principles calculation and nonadiabatic molecular dynamics. The results demonstrate that the WSe 2 /MoSi 2 N 4 heterojunction possesses a 1.81 eV indirect band gap and type-II band alignment, which ensures that the photoexcited electron–hole ( e – h ) pairs are spatially separated. The carrier lifetime of the photoexcited e – h pairs is 278 ps significantly longer than the interlayer hole transfer time of 335 fs, implying that the heterojunction has the high quantum efficiency. In addition, this heterojunction possesses superior optical absorption (10 5 cm -1 ), low overpotential for OER (0.60 V), and outstanding light absorption properties. These findings indicate that this heterojunction can achieve highly efficient and spontaneous photocatalytic water splitting." @default.
- W4308998415 created "2022-11-20" @default.
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- W4308998415 date "2023-02-01" @default.
- W4308998415 modified "2023-10-14" @default.
- W4308998415 title "2D WSe2/MoSi2N4 type-II heterojunction with improved carrier separation and recombination for photocatalytic water splitting" @default.
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- W4308998415 doi "https://doi.org/10.1016/j.apsusc.2022.155674" @default.
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