First principle study of electronic properties of Technetium and Molybdenum doped Strontium Titanate

Abstract

Structural and electronic properties of Technetium (Tc) and Molybdenum (Mo) doped Strontium Titanate (SrTiO3) are investigated using finite difference time domain methods. Indirect band structure exhibited by pure SrTiO3 results incident energy loss via formation of phonons. This can be avoided by modifying the band structure of SrTiO3 by doping. Doping of Technetium (Tc) and Molybdenum (Mo) had transformed SrTiO3 band structure from an indirect band to a direct band gap. Additionally, doping has reduced band gaps in SrTiO3. The calculated values fall in the visible region of the electromagnetic radiation spectrum which make this material suitable for applications like photo-catalysis, solar cells etc. According to projected partial density of states (PDOS) and density of states (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.