Effects of Strain on Optical Properties of BiFeO3: A First-Principles Study

Zhen Ye Zhu; Si Qi Wang; Qian Wang

doi:10.4028/www.scientific.net/KEM.703.224

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 703Effects of Strain on Optical Properties of BiFeO3:...

Effects of Strain on Optical Properties of BiFeO₃: A First-Principles Study

Abstract:

In order to investigate the effects of strain on optical properties of BiFeO₃, electronic structure, dielectric properties and optical properties of BiFeO₃ under different strain conditions were performed by first-principles calculations. Results show that the optical spectra of BiFeO3 is mainly determined by the contributions from transition from valence band O 2p to conduction band Fe 3d levels or even higher conduction band Bi 6s states in the low-energy region. Compared with equilibrium state, state density peaks shift to left side and state density peaks become broader and lower, and band gap becomes smaller under strain states. Furthermore, strain increases optical absorption coefficient peaks, energy loss coefficient peaks and reflectivity coefficient peaks, and extinction coefficient peaks, exhibiting that optical properites of BiFeO₃ is improved under strain states. Our research provides theoretical guidance for future optical applications of BiFeO₃, especially photovoltaic application.

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Advanced Materials and Engineering Materials V

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Key Engineering Materials (Volume 703)

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224-229

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https://doi.org/10.4028/www.scientific.net/KEM.703.224

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Online since:

August 2016

Authors:

Zhen Ye Zhu*, Si Qi Wang, Qian Wang

Keywords:

BiFeO₃ Strain, First-Principles, Optical Absorption, Photovoltaic

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