Promising M₂CO₂/MoX₂ (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications.

ABSTRACT: Two-dimensional van der Waals (vdW) heterostructures are potential candidates for clean energy conversion materials to address the global energy crisis and environmental issues. In this work, we have comprehensively studied the geometrical, electronic, and optical properties of M₂CO₂/MoX₂ (M = Hf, Zr; X = S, Se, Te) vdW heterostructures, as well as their applications in the fields of photocatalytic and photovoltaic using density functional theory calculations. The lattice dynamic and thermal stabilities of designed M₂CO₂/MoX₂ heterostructures are confirmed. Interestingly, all the M₂CO₂/MoX₂ heterostructures exhibit intrinsic type-II band structure features, which effectively inhibit the elect

SUBMITTER: Wen J 

PROVIDER: S-EPMC10146659 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature