Exploring the Regulatory Mechanism of ZnS Materials under Stress and Re Doping: Insights from Density Functional Theory

The application prospects of ZnS stress luminescent materials cover many fields such as high-precision structural monitoring, smart materials, biomedical imaging, and new sensor technologies, which bring broad application prospects and significance to them in the fields of engineering, medicine, and scientific research. In this article, the electronic structure and optical properties of ZnS materials are successfully regulated by applying pressure and doping rare earth metals (Re), and it is found that the regulation of the luminescence properties of ZnS is the result of stress and doping interactions. Specifically, when pressure is applied or Re metal doping, the lattice structure is deformed and the atomic spacing is adjusted, which affects the electronic energy level distribution and optical properties of ZnS materials. Computational analysis of density functional theory (DFT) reveals the microscopic mechanisms behind these changes, including changes in lattice parameters, adjustment of bond length, and changes in band structure. This study provides theoretical guidance for the design and synthesis of high-performance and high-stability ZnS light-emitting materials, and is of great significance for expanding the application of ZnS in the field of lasers and sensors. This article employs density functional theory (DFT) calculations to investigate the method of adjusting ZnS stress luminescence. By comparing formation energies to identify stable structures and studying band gap changes under stress, the effects of stress are revealed. Subsequently, the mechanism of stress doping co-regulation is discussed, with a focus on lanthanide rare earth(Re) ions, detailing the Re transition mechanism and charge density distribution.image (c) 2024 WILEY-VCH GmbH