Orbital controlled band gap engineering of tetragonal BiFeO <sub>3</sub> for optoelectronic applications [electronic resource]

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Ngôn ngữ: eng

Ký hiệu phân loại: 629.2 Motor land vehicles, cycles

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2018

Mô tả vật lý: Size: p. 1239-1247 : , digital, PDF file.

Bộ sưu tập: Metadata

ID: 265835

 Bismuth ferrite BiFeO<
 sub>
 3<
 /sub>
  (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d ? oxygen 2p orbital interactions and thus intrinsically modify electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.
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