First-principles calculation of the electronic structure of pure and nitrogen-doped anatase TiO2

Abstract

Ab initio estimations have been utilized to examine the electronic properties of pure and nitrogen-doped anatase TiO2 dependent on the density functional theory with the plane-wave ultrasoft pseudopotential strategy. The Ab initio computations were performed by utilizing the maximum capacity linearized plane wave technique (GGA). By minimizing total energy and atomic forces, the structure was entirely optimized, and relaxation was introduced. The subsequent band structure and the density of states could be enlightening to comprehend remarkable conduct in this framework. For anatase, however, the energy gap around the Fermi level was indirect. Furthermore, the density of state (DOS) profiles showed an excellent level of hybridization in the range of O (2p) and Ti (3d) in conduction and valence band, delineating a solid connection among Ti and O atoms in the TiO2 compound. The energy gaps of N-doped TiO2 are narrowed due to the hybridization of these impurity energy levels by N 2p states with O 2p states and Ti 3d states.