First Principle Study of Electronic Properties of X-Dopped SrTiO3 (where X=Tc, Mo).

Abstract

Structural and Electrical Properties of X-doped Strontium Titanate SrTiO3 (X= Mo, Tc) is investigated using finite difference time domain method. The amount of incident energy that would be lost owing to the formation of phonons in the lattice due to the indirect band gap in pure STO is avoided due to the modification of the STO's bandgap caused by doping, which transforms its nature from an indirect band gap to a direct band gap. The band gap has also been modified in that its value has dropped, demonstrating that doped samples have shorter band gaps and demonstrates that doped STO becomes too capable of using visible light for its photoactivity and that doped samples have shorter band gaps. Mo or Tc doped STO might be used in future as a more efficient and environment friendly material for the development of anode of a fuel cell, a sensor, as a photocatalyst and Production of high-quality Hydrogen gas fuel. According to PDOS and DOS, doped elements contribute and create new states in the structure of the band gap, with titanium (Ti) d-orbitals making a significant contribution to the construction of the minimal conduction band and O-2p orbitals practically building up the maximum valence band.