Ab initio study of the structural, electronic, and optical properties of MgTiO3 perovskite materials doped with N and P

This study investigates the electronic, optical, and structural properties of MgTiO3 perovskite materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P). The investigation utilizes density functional theory (DFT) with the GGA-mBJ approximation as implemented in the Wien2k code. The results show that the band gap energy of doped MgTiO3 is significantly lower than that of pure MgTiO3, which has a band gap of 2.933 eV, at oxygen sites with Y (N, and P). In particular, with N and P, the band gaps drop to 1.74 and 0.65 eV moreover, the Fermi energy (Ef) level shifts towards the valence band (VB) in a p-type semiconductor (SC). Further, we have analyzed the optical characteristics of these systems, including their dielectric function (ε1 and ε2), optical conductivity (σ), absorption coefficient (α), and refractive index (n). Furthermore, doping with N and P increases absorption in the visible spectrum, which raises the photocatalytic activity in the presence of light because the doped materials’ valence and conduction bands transition more readily, producing hydrogen. The discoveries above suggest that these materials possess a broad spectrum of applications, encompassing the creation of optoelectronic apparatus.