The interlayer coupling modulation of a g-C₃N₄/WTe₂ heterostructure for solar cell applications

Constructing van der Waals (vdW) heterostructures has been proved to be an excellent strategy to design or modulate the physical and chemical properties of 2D materials. Here, we investigated the electronic structures and solar cell performances of the g-C₃N₄/WTe₂ heterostructure via first-principles calculations. It is highlighted that the g-C₃N₄/WTe₂ heterostructure presents a type-II band edge alignment with a band gap of 1.24 eV and a corresponding visible light absorption coefficient of ∼10⁶ cm^-1 scale. Interestingly, the band gap of the g-C₃N₄/WTe₂ heterostructure could increase to 1.44 eV by enlarging the vdW gap to harvest more visible light energy. It is worth noting that the decreased band alignment difference resulting from tuning the vdW gap, leads to a promotion of the power conversion efficiency up to 17.68%. This work may provide theoretical insights into g-C₃N₄/WTe₂ heterostructure-based next-generation solar cells, as well as a guide for tuning properties of vdW heterostructures.