Enhanced thermoelectric properties of vanadium doped SrTiO3: A resonant dopant approach

Abstract

Development of eco-friendly thermoelectric (TE) materials to tackle global energy crisis has become the need of the day. The goal is to either improve the properties of the existing materials or to look for new materials with better TE properties which are also nontoxic, abundant and stable. SrTiO<inf>3</inf>, a perovskite material has been gaining interest recently due to its unique and tunable electronic and crystal structure. Herein, we systematically study the effect of site occupancy of vanadium doping in SrTiO<inf>3</inf> on the electronic structure and TE properties. First principles calculations reveal that doping of V in Sr lattice site introduces resonance levels and thereby causes distortion in density of states near the Fermi level. Transport property calculations predict V doped SrTiO<inf>3</inf> to be a potential TE material. The study is a first report on introduction of resonance states by V in Sr site in SrTiO<inf>3</inf> and provides new insights into the doping strategy in improving the TE properties of SrTiO<inf>3</inf>. © 2020 Elsevier B.V.