Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

Qiao, L.; Zhang, S.; Xiao, H. Y.; Singh, D. J.; Zhang, K. H.  L.; Liu, Z. J.; Zu, X. T.; Li, S.

doi:10.1039/c7tc04160h

Title: Orbital controlled band gap engineering of tetragonal BiFeO ₃ for optoelectronic applications

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/c7tc04160h· OSTI ID:1419252

^[1]; Zhang, S. ^[2]; Xiao, H. Y. ^[2];

^[3];

^[4]; Liu, Z. J. ^[5]; Zu, X. T. ^[2]; Li, S. ^[6]

Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physics; Univ. of Manchester (United Kingdom). School of Materials; Univ. of New South Wales, Sydney, NSW (Australia). School of Materials
Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physics
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Xiamen Univ., Xiamen (China). College of Chemistry and Chemical Engineering; Univ. of Cambridge (United Kingdom). Dept. of Materials Science and Engineering
Lanzhou City Univ., Lanzhou (China). Dept. of Physics
Univ. of New South Wales, Sydney, NSW (Australia). School of Materials

Bismuth ferrite BiFeO₃ (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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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014607; U1530129; 11774044

OSTI ID:: 1419252

Journal Information:: Journal of Materials Chemistry C, Vol. 6, Issue 5; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 64 works

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Title: Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

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