Dopant size effect on BiFeO$\rm_{3}$ perovskite structure for enhanced photovoltaic activity

Abstract

This study is carried out using first principles density functional theory calculations within gpaw code. Atomic size effect is analyzed and investigated by doping either Li, Cs or both on Barium doped BiFeO$_3$ (BFO) which belongs to monoclinic $P2_1/m$ space group. The calculated results reveal that Cs doped BFO had significantly improved photocurrent density seemingly due to broadened absorption peaks and biplasmons generation. Co-doping two atoms with large size difference have a significant effect on plasmon width and peak than doping with a single and small sized atom. At higher photon energy realms of the order 10eV, the index of refraction reduces to $n(\omega) \to 1$ implying that light wave can tunnel through the pristine and doped BFO without any phase change, thus indicating its potential as an efficient candidate for a photonic application. In addition, doped BFO shows abundant photocurrent generation properties which would be important in solar cell and photovoltaic applications.