A First-Principle Study to Investigate Electrical and Optical Properties of Tin Oxide

This paper explores the electrical and optical properties of SnO₂, a prominent Transparent Conducting Oxide (TCO), using Density Functional Theory (DFT). TCOs are essential for optoelectronic applications due to their unique combination of transparency and electrical conductivity. The study focuses on critical electrical properties, including the band gap (Eg), Total Density of States (TDOS), and Partial Density of States (PDOS). SnO₂ exhibits a direct band gap at the Γ point, with tin (Sn) electronic states contributing significantly to the conduction band, enhancing electrical conductivity. The optical analysis, particularly of the dielectric function in the ultraviolet (UV) region, reveals substantial electron transitions from the valence to the conduction band. The material demonstrates significant optical responses across the visible, vacuum ultraviolet (VUV), and UV regions. These findings underscore SnO₂ potential in photonic and optoelectronic applications, providing valuable insights for optimizing TCO-based devices and advancing transparent conductive material technology.