Zhihong Shi, Ying Wang, Nan Yang, Jinghan Ji, Guili Liu, Guoying Zhang
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Effect of bi-directional tensile strain on photoelectric properties of Si-doped of ZrS₂
In this paper, we explore how deformation affects the stability and optoelectronic properties of Si-doped ZrS₂ using first-principles density functional theory. A range of properties—including cohesive energy, energy bands, density of states, absorption coefficients, and reflectivity—were investigated. Structural optimization of the pristine and Si-doped systems was performed using automatic optimization methods. The study reveals that pristine monolayer ZrS₂ is an indirect bandgap material. However, Si doping alters the bandgap, leading to a transition from semiconductor to metallic properties. Moreover, bi-directional tensile and compressive strains significantly modify the electronic and optical properties. Optical analyses indicate that compressive strain significantly increases the absorption coefficient, reflectance, and energy loss of the material in the infrared and visible regions, while tensile strain significantly increases the absorption coefficient, reflectance, and energy loss of the material in the ultraviolet region. These findings offer potential guidance for applying 2D materials in photoelectric devices, sensors, and related fields.
期刊介绍:
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.