First principles study of structural, electronic and optical properties of BiFeO<sub>3</sub> in ferroelectric and paraelectric phases

Shen, Tao; Hu, Chaowei; Hailong, Dai; Yang, Wenlong; Liu, H. C.; Wei, Xindong

doi:10.1179/1432891714z.0000000001176

Cited by 18 publications

(4 citation statements)

References 29 publications

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“…A theoretical investigation is required to put together the characteristics (structural, optical, and electrical) of (KNbO 3 ), and first-principles calculations are the most useful instrument for this [14][15][16][17][18][19]. In the case of first principle calculations, however, there are just a few computations for (KNbO 3 ) [20,21]. The ferromagnetic and electromechanical characteristics of strontium niobate crystals are valuable for optical properties [22].…”

Section: Introductionmentioning

confidence: 99%

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Jameel¹,

Rehman²,

Roslan³

et al. 2023

Phys. Scr.

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A First-principles study based on density functional theory was conducted to examine the different properties of pure and Sr-doped-KNbO3-perovskites materials such as structural, optical, and electronic properties. The current research was conducted by using CASTEP (Cambridge Serial Total Energy Package) code with USP (Ultra-soft Pseudo-potential) and PBE (Perdew Burke-Ernzerhof) exchange co-relational functional of GGA (Generalized Gradients Approximation). By using a generalized gradient approximation (GGA) and an ultra-soft pseudo potential. The Sr effect on structural, electronic, and optical properties of Sr-doped-KNbO3 was investigated using a generalized gradient approximation (GGA) and an ultra-soft pseudo-potential. The band gap of Sr-doped-KNbO3 was found to remarkably increased from 1.50 eV to 1.83 eV after the doping of Strontium (Sr) with various percentages (0%, 12.5%, 25%, 37.5%). Under the DFT study, strontium(Sr) is appropriate material for increasing the band gap of KNbO3. Owing to the difference in ionic radii of Mo and Sr volume of crystal cells also decreased from 82.68 to 42.89A3 after the doping of Strontium (Sr). The nature of the band gap was found indirect moreover band gap indicated that the material was a prominent semiconductor. A significant increment was found in the band gap and optical conductivity. After the substitution of strontium (Sr) impurities, the energy absorption peaks increased. It was also observed that after doping with Sr optical conductivity shifted toward larger energies because of the band gap. Sr-doped-KNbO3 has high optical conductivity, refractive index, and energy absorption making it an appropriate material for Perovskite solar cell applications.

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Section: Introductionmentioning

confidence: 99%

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Jameel¹,

Rehman²,

Roslan³

et al. 2023

Phys. Scr.

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“…Refractive index n 0 , extinction coefficient κ of complex refractive index ñ written as 29,30 ñ = n 0 + iκ = ± μr εr (7) where, n 0 is the real part of the complex refractive index (refractive index) and κ is the imaginary part of the complex refractive index (extinction co-efficient), μr is magnetic response or relative permeability and εr relative permittivity of complex refractive index ñ, the magnetic response μr of most dielectric materials is negligible when μr considered unity. Here we used tetrahedron method & proved efficient espacially for magnetically induced dielectric function calculation 31 .…”

Section: Methodsmentioning

confidence: 99%

Strained BiFeO$_{3}$ perovskite structure for enhanced photovoltaic effect

Eyob¹,

Nemera²,

Demeyu³

2021

Preprint

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BiFeO 3 is multiferroic material with space group Pbnm exhibits coupling of both magnetic and electric orders under strain force. To analyze band gap Tauc plot extrapolation method is used & remarkably smaller than some reported literature values for space group R3c structure. The dielectric function ε(ω) demonstrated that light energy upon transition through BiFeO 3 has shown a decline inconsistent pattern with index of refraction variation in range of 13 to 8, 8 to 5, 5 to 3, & 3 to 1 as per photon energy. Moreover, non crossing degenerate energy level and hybridized spin-orbit interaction lead to linear dispersion relation which is typical photonic nature with zero DM interaction. Thus, BiFeO 3 could exhibit photonic property under strain force. Generally strained structure had enhanced photovoltaic effect with smaller optical band gap because of Dzyaloshinskii-M oriya(DM ) and spin-orbit coupling interactions.

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“…In order to verify the experimental band gap of BFO, a lot of theoretical approaches have been taken into account. Most of those studies neither predict the magnitude of the experimental band gap accurately nor the nature of the band gap [21,23,[41][42][43][44]. General DFT calculations using a GGA-PBE functional underestimate the electronic band gap (∼1.08 eV) of BFO [45].…”

Section: Theoretical Prescription For the Band Gap Problem Of Bfomentioning

confidence: 99%

Importance of the Hubbard U parameter to explore accurate electronic and optical behaviour of BiFeO₃

Ghosal¹,

Dutta²,

Chowdhury³

et al. 2022

J. Phys. D: Appl. Phys.

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Based upon Hubbard U corrected density functional theory (DFT), electronic and optical responses of multiferroic Bismuth ferrite (BiFeO3, BFO) have been critically explored. Treating BFO as a strongly correlated insulating system, a Hubbard U parameter is considered for accurate description of localized Fe-3d states. However, U parameter for Fe-3d state is not sufficient as 2p states of O atoms are greatly influenced by Fe-3d states. Similar U parameters for Fe-3d as well as O-2p states are considered. Effective U value around 4.3 eV not only solves the bandgap mismatch of BFO from both theoretical and experimental aspects but also predicts the exact nature of the bandgap. Moreover, within this framework, optical responses of BFO are critically investigated. Multiple transitions appearing in both theoretical and experimental absorption spectra have been well explained by crystal field transitions of Fe3+ ions in d5 high spin state, supported by the density of states (DOS) curve of BFO. Therefore based upon DFT+U approach, accurate electronic and optical characteristics of BFO are critically explored which is essential for its multidirectional application perspectives.

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First principles study of structural, electronic and optical properties of BiFeO₃ in ferroelectric and paraelectric phases

Cited by 18 publications

References 29 publications

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Strained BiFeO$_{3}$ perovskite structure for enhanced photovoltaic effect

Importance of the Hubbard U parameter to explore accurate electronic and optical behaviour of BiFeO₃

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First principles study of structural, electronic and optical properties of BiFeO3 in ferroelectric and paraelectric phases

Cited by 18 publications

References 29 publications

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

Strained BiFeO$_{3}$ perovskite structure for enhanced photovoltaic effect

Importance of the Hubbard U parameter to explore accurate electronic and optical behaviour of BiFeO3

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First principles study of structural, electronic and optical properties of BiFeO₃ in ferroelectric and paraelectric phases

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Importance of the Hubbard U parameter to explore accurate electronic and optical behaviour of BiFeO₃