First-principles investigation of the electronic, magnetic, and optical properties of novel 2D TH-SiC2

Abstract

This study presents a first-principles investigation of the electronic, magnetic, and optical properties of the novel 2D tetragonal–hexagonal silicon carbide (TH-SiC₂). The material exhibits metallic behavior with bands crossing the fermi level and finite density of states, primarily influenced by Si–C p-orbital hybridization. Spin-polarized calculations reveal complete spin degeneracy, confirming it to be non-magnetic. Optical analysis shows strong absorption in the high-frequency region, as well as strong reflectivity and plasmon resonance at low frequencies, suggesting a dominant free-electron response.