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First-principles materials design of high-performing bulk photovoltaics with the LiNb O3 structure

  • Author(s): Young, SM
  • Zheng, F
  • Rappe, AM
  • et al.
Abstract

© 2015 American Physical Society. The bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic response to visible light, suggesting that the effect has been underexploited. Here we present three polar oxides in the LiNbO3 structure that we predict to have band gaps in the 1-2 eV range and very high bulk photovoltaic response: PbNiO3, Mg1/2Zn1/2PbO3, and LiBiO3. All three have band gaps determined by cations with d10s0 electronic configurations, leading to conduction bands composed of cation s orbitals and O p orbitals. This both dramatically lowers the band gap and increases the bulk photovoltaic response by as much as an order of magnitude over previous materials, demonstrating the potential for high-performing bulk photovoltaics.

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