Study of Structural and Electronic Properties of Rutile Titanium Dioxide (TiO2) Using Density Functional Theory (DFT)

The study aims to investgate the structural and electronic properties of Rutile TiO2 due to its wide range of applications, and is a promising material for the mass market for low-cost, high-efficiency and optic-electronic devices because of its outstanding properties, inherent n-type conductivity, low toxicity, and availability[1]. All these modern applications call for better understanding of its properties, but there is a lake of investgation on the structural, elacronic and elastic properties of R-TiO2 using LDA exchange-correlation function[2]. In this project, band structure, the density of state, and structural optimizations of rutile titanium dioxide were studied and analysed using the Quantum-Esprssso package and LDA exchange-correlation function[3], [4]. By performing this calculation, the estimated lattice parameter 'a' for rutile titanium dioxide using LDA method is 4.5653Aͦ and 'c' is 3.1422 Å, which are relatively close to experimental results which are 4.593 Aͦ and 2.9 Å. Also, According to the results, rutile titanium dixoide(R-TiO2) has a direct band gap semiconducting property with an energy gap of 1.50eV using LDA exchange correlation function.