نوع مقاله : مقاله پژوهشی
نویسندگان
1 گروه فیزیک ماده چگال، دانشکده علوم پایه، دانشگاه ملایر، ملایر، ایران
2 عضو هیات علمی
کلیدواژهها
موضوعات
عنوان مقاله English
نویسندگان English
Silicene is a two-dimensional form of silicon with a hexagonal honeycomb structure similar to graphene (a two-dimensional form of carbon). The widespread applications of graphene in the manufacture of lightweight and durable composites, protective coatings, and advanced electronic systems, due to its outstanding electronic and structural behavior in the aerospace industry, have paved the way for scientific research to investigate the behavior of materials with a two-dimensional structure similar to graphene, such as silicene. With the increasing importance of two-dimensional structured materials in advanced technologies, understanding their electronic behavior through quantum calculations such as the Tight-Binding (TB) method is essential. This research focuses on refining the TB method parameters and calculating the band structure of single-layer silicene along the high-symmetry paths K-Γ-M-K. A TB-based Hamiltonian for single-layer silicene was developed using MATLAB coding. Our refined calculations reveal a key finding: at the Γ point, the fifth band energy 1.705 eV lies below the fourth band energy 2.013 eV. This band ordering presents a significant deviation from ab-initio method results, which report an inverse trend, highlighting the sensitivity of TB method predictions to parameterization. After resolving this mismatch, the π and π* bands linearly intersect at the Fermi level, a characteristic crucial for Dirac cone formation and high-frequency electronic applications. These findings provide a more accurate computational model for silicene, essential for its effective integration into advanced military and aerospace electronic systems.
کلیدواژهها English