Hong-Jian Feng

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A sharp potential drop across the interface of the Pb-rich halide perovskites/TiO2 heterostructure is predicted from first-principles calculations, suggesting enhanced separation of photoinduced charge carriers in the perovskite-based photovoltaic solar cells. The potential drop appears to be associated with the charge accumulation at the polar interface.(More)
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite , as well as phonon dispersion of BaTiO3 ,using density functional theory and density functional perturbation theory. Results show that the strong hybridization of Ti-O and Bi-O lead to the corresponding mechanisms for stabilizing(More)
First principles calculations based on the density functional theory within the local spin density approximation plus U(LSDA+U)scheme, show rhombohedral Bi2FeTiO6 is a potential multiferroic in which the magnetism and ferroelectricity coexist . A ferromagnetic configuration with magnetic moment of 4 μB per formula unit have been reported with respect to the(More)
Optical absorption is improved for the BiFeO3/ZnO heterostructure prepared by a sol-gel process, especially, in the terahertz energy region. A dipole-corrected slab model is used to describe the bilayer film, and first-principles calculations agree with the experiments which present unambiguous explanation for the enhancement of the optical properties.(More)
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