Bidirectional puckering exciting superior optoelectronic performance of ZnS/graphene/ZnO heterostructures

Abstract

We investigated the optoelectronic properties of ZnO/Graphene (Gra), ZnS/Gra, and ZnO/Gra/ZnS (OGS) heterostructures by using density functional theory (DFT). It was found that the OGS sandwich configuration exhibited the most superior performance, attributed to a unique bidirectional puckering structure in ZnS. This structure promotes electron localization and establishes efficient electron transport pathways, significantly enhancing charge transfer and optical absorption. Analysis of band structure, charge transfer, and optical properties showed that the puckering-induced interfacial interactions optimize conductivity and preserve the intrinsic characteristics of constituent materials. With a 24.2 % increase in carrier mobility and a 32.6 % improvement in optical absorption, the OGS heterostructure is a promising candidate for optoelectronic applications such as photocatalysis, photovoltaics, and energy storage devices.