Structural, Electronic, and Optical Properties of Anisotropic Rutile Titanium Dioxide: A Density Functional Theory Study

This study investigates the structural, electronic, and optical properties of anisotropic rutile titanium dioxide (TiO2) using density functional theory (DFT). The calculated lattice parameters were found to be a = b = 4.64 ˚A and c = 42.97 ˚A. The generalized gradient approximation (GGA) exchange- correlation functional predicted a bandgap of 1.89 eV, in close agreement with experimental results. A detailed analysis of the density of states (DOS) and projected density of states (PDOS) further validated the accuracy of the computed bandgap. The optical properties were examined through the dielectric function, revealing real and imaginary static dielectric constants of 11.85 and 0.13, respectively. Moreover, the absorption and conductivity spectra exhibited promising behavior in the UV-visible range, indicating strong potential for water remediation and photocatalytic applications. Overall, the electronic and optical characteristics of TiO2 suggest its viability as an effective material for environmental and energy-related applications.