Tunable Anisotropic Optoelectronic Properties and Scintillation Performance of Octahedrally Coordinated SiS2 Monolayer
DOI:
https://doi.org/10.66000/3110-9772.2025.01.05Keywords:
Two-dimensional materials, Electronic properties, Dielectric and Optical spectra, Scintillation, Density functional theoryAbstract
Investigation of electronic and optical properties is important for integrating the material into devices. The investigated electronic characteristics of the SiS2 monolayer reveal that the band gap in the noble-metal-doped system increases significantly with increasing doping concentration. However, its indirect band gap features persist even after doping. A slight increase in doping concentration shifts the material’s band gap. Several quantum-chemical quantities were calculated using the concepts of HOMO and LUMO energy states to gain insight into the material’s kinetic stability and chemical reactivity. The investigated optical quantities depend on dopant concentration and light polarization in the visible and UV regions, suggesting the material’s integration into optoelectronic devices. The polarization-dependent light absorption in the SiS2 can be used to build on-chip polarizers and polarization-sensitive photodetectors. It is a material with a negative real dielectric constant, indicating its potential applications in super- and hyper-lenses, optical switches, and other novel optical thin-film-based components and devices. In addition to their excellent optoelectronic properties, the scintillation performance of these materials has also been evaluated. The calculated output light yield under ideal conditions is highest for the pure material, exceeding that of several reported halide-based scintillators. It is also observed that the scintillation performance is slightly reduced in the doped materials. The studied scintillation properties of SiS2 monolayers suggest that it is a potential candidate for applications in high-energy physics, diagnostics, imaging, and security. Therefore, this work suggests that the studied materials are excellent for anisotropic optoelectronic and scintillating devices.
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