Semiconducting ferroelectric photovoltaics through Zn 2 + doping into KNbO 3 and polarization rotation

@inproceedings{Wang2014SemiconductingFP,
  title={Semiconducting ferroelectric photovoltaics through Zn 2 + doping into KNbO 3 and polarization rotation},
  author={Fenggong Wang and Ilya Grinberg and Andrew M Rappe},
  year={2014}
}
We demonstrate a new band engineering strategy for the design of semiconductor perovskite ferroelectrics for photovoltaic and other applications from first principles. We study six ferroelectric solid solutions created by partially substituting Zn2+ for Nb5+ into the parent KNbO3 material, combined with charge compensation at the A sites with different combinations of higher valence cations. Our first-principles calculations with the HSE06 functional yield a low band gap of only 2.1 eV for the… CONTINUE READING