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Author

Yu-Na Li

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Open access Sep 2026

Interfacial charge separation and strain-tunable electronic properties of type-II MoS2/g-C3N4 heterojunctions: A first-principles and nonadiabatic dynamics study

Efficient separation and transport of photogenerated carriers are crucial for improving 2D photocatalysts. Here, a MoS2/g-C3N4 vdW heterojunction is investigated using first-principles calculations and NAMD. The optimized heterojunction is structurally stable and exhibits a type-II band alignment, with the CBM mainly l...

Hao Dong, Xin He, Yu-Na Li et al. · 0 citations
Open access Sep 2026

Motif-dependent carrier relaxation dynamics in g - heterostructures: A nonadiabatic molecular dynamics study

Van der Waals heterostructures provide an effective platform for regulating interfacial charge transfer and carrier dynamics in photocatalytic systems. Here, we combine first-principles calculations and nonadiabatic molecular dynamics (NAMD) simulations to investigate triazine- and heptazine-based g-C3N4/MoSi2N4 hetero...

Yu-Na Li, Xiao-Jie Mo, Chen-Xu Zhang et al. · 0 citations

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