In recent years, solar energy has attracted worldwide scientific and technological interests, as it is both clean and renewable, and thus considered to be a promising substitution of the traditional fossil fuels. The utilization of solar energy relies on the photo-induced effects in materials, such as the photovoltaic, photocatalytic, thermal effect and so on, which can convert the solar energy to electrical, chemical, thermal and other forms of energy. However, the use of solar energy has been largely hindered by the non-sufficient use of the visible light energy, which surpasses 44% of the solar energy at ground level. To sufficiently make use of the large proportion of the visible light energy, new materials with low band gap that can absorb visible light need to be designed. Our group are using computational methods to design such new materials based on the ABO3 perovskite structure materials, by changing their composition, cation ordering, and defect etc, with the aim that they can be eventually used for photovoltaic and photocatalytic applications. Also, by utilizing the bulk photovoltaic effect intrinsic to polar materials, we will be able to overcome the theoretical energy conversion limit in traditional p-n junction based solar cells.


See also Bulk Photovoltaic Effect

Related publications

  • T. Qi, M. T. Curnan, S. Kim, J. W. Bennett, I. Grinberg, and A. M. Rappe, "First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O3 solid solutions", Phys. Rev. B 84, 245206 (1-6) (2011). PDF
  • T. Qi, I. Grinberg, and A. M. Rappe, "Band-gap engineering via local environment in complex oxides", Phys. Rev. B 83, 224108 (1-6) (2011). PDF
  • G. Y. Gou, J. W. Bennett, H. Takenaka, and A. M. Rappe, "Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap", Phys. Rev. B 83, 205115 (1-7) (2011). PDF
  • J. W. Bennett, I. Grinberg, and A. M. Rappe, "Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory", Phys. Rev. B 79, 235115 (1-6) (2009). PDF
  • J. W. Bennett, I. Grinberg, and A. M. Rappe, "New Highly Polar Semiconductor Ferroelectrics through d8 Cation-O Vacancy Substitution into PbTiO3: A Theoretical Study", J. Am. Chem. Soc. 130, 17409-12 (2008). PDF