Optical, electrical, and photoelectric properties of nitrogen‐doped perovskite ferroelectric BaTiO<sub>3</sub> ceramics

Long, Peiqing; Chen, Chen; Pang, Dongfang; Liu, Xitao; Yi, Zhiguo

doi:10.1111/jace.16026

Cited by 21 publications

(6 citation statements)

References 33 publications

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“…Thus these special characteristics provide an appealing candidate for the photovoltaic field. In the past a few decades, the research on ferroelectric photovoltaic materials has mainly focused on traditional ferroelectric oxide perovskites such as barium titanate (BaTiO 3 ), led zirconate titanate (Pb(ZrTi)O 3 ), and bismuth ferrite (BiFeO 3 ) [16][17][18][19]. But traditional ABO 3 ferroelectric perovskites have a wide bandgap (>3 eV), resulting in only absorbing UV light and yielding a low photoelectric conversion efficiency [20].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Zhong,

Luo,

Pan

et al. 2024

Phys. Scr.

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Ferroelectric photovoltaic materials with intrinsic spontaneous polarization have attracted great attention because the ferroelectric polarization can promote the directional migration of electrons and holes, and reduce the trend of carrier recombination. Recently, the evidence of ferroelectricity in the typical three-dimensional all-inorganic halide perovskites CsGeX3, with band gaps of 1.6 eV to 2.3 eV has been confirmed. But the spontaneous polarization of ferroelectric perovskite CsGeX3 is ~10 to 20 μc/cm2 which is weaker than that of ABO3 (~26 to 75 μc/cm2). Strain engineering has a significant influence on the ferroelectric polarization of semiconductor materials by controlling the lattice scaling and the internal atomic spacing. Hence, in this work, strain engineering is introduced to enhance the ferroelectric polarization and maintain the photovoltaic properties of ferroelectric perovskite CsGeBr3. In this paper, we studied the ferroelectric polarization and photoelectric properties of ferroelectric perovskite CsGeBr3 under different triaxial compressive strain based on first-principle calculations. The calculated results show that when the applied compressive strain increases from 0% to -4%, the spontaneous polarization of ferroelectric perovskite CsGeBr3 increases from 14.23 μc/cm2 to 51.61 μc/cm2, and the band gap reduces from 2.3631 eV to 1.5310 eV. The effective mass of electrons and holes gradually reduces, exciton binding energies decrease from 48 meV to 5 meV, and the optical absorption coefficient is strongly enhanced from 3×105 cm-1 to 5×105 cm-1 in visible range. Besides, the power conversion efficiency(PCE) of CsGeBr3 is significantly increased from 16.95% to 26.77%. Therefore, the results indicate that the application of compressive strain can increase the ferroelectric polarization and even improve the original photovoltaic performance of ferroelectric perovskite CsGeBr3. Our theoretical calculations can provide useful insights and beneficial guidance into experimental studies of ferroelectric perovskites in photoelectric applications.

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Section: Introductionmentioning

confidence: 99%

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Zhong,

Luo,

Pan

et al. 2024

Phys. Scr.

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“…Unlike their conventional counterparts, the exceptional photovoltaic effect exhibited by ferroelectrics can surpass the Shockley–Queisser limitation and deliver an above-band gap open-circuit voltage. , The observed above-band gap voltage of approximately 16 V in BiFeO 3 films by Yang et al, along with subsequent observations of switchable photovoltaic response , and diode effects in ferroelectrics, have sparked a heightened interest in these materials for optoelectronic devices. Several ferroelectric materials, including BaTiO 3 , , BiFeO 3 , , Li(K)NbO 3 , , NaNbO 3 , and Pb(ZrTi)O 3 , , have been extensively studied for their photovoltaic effects. The maximum PCE achieved in ferroelectric photovoltaic devices to date is 8.1% in Bi 2 FeCrO 6 thin films .…”

Section: Introductionmentioning

confidence: 99%

Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance

Rao

Zhu

2023

J. Phys. Chem. C

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Ferroelectric photovoltaics have recently captured attention as promising contenders to conventional solar cells, attributed to their capacity to overcome the Shockley–Queisser limit and deliver above-band-gap open-circuit voltage. However, their current power conversion efficiency is suboptimal due to factors such as the energy mismatch between their band gaps and the solar spectrum and reduced polarization upon band gap engineering. In this study, we delve into the properties of the recently predicted new class of materials, polar oxynitrides, under epitaxial strain, which potentially holds the key to enhanced photovoltaic performance. Using first-principles calculations, we find that these materials simultaneously possess an optimal band gap and substantial polarization. Some notable compounds include YGeO2N and LaGeO2N, exhibiting a unique combination of high spontaneous polarization (e.g., ∼160 μC/cm2 for YGeO2N) and tunable band gap values ranging from 0.9 to 3 eV. Our research highlights the potential of strain engineering as a practical strategy for modulating the properties of these oxynitride materials, revealing a spectrum of promising properties across a wide range of tensile strains. These findings not only pave the way for experimental research but also suggest that the future of photovoltaic technology could be shaped by the intricate details of the polar oxynitrides.

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“…Conventional perovskite FE devices can be fabricated from lead-based Pb(Zr,Ti)O 3 [2][3][4] , lead-free BaTiO 3 [5,6] and relaxor-based (PbMg 1/3 Nb 2/3 O 3 ) 1-x -(PbTiO 3 ) x [7][8][9] materials. However, these FE devices suffer from various problems during the device manufacturing process and usage, including a requirement for large thicknesses (~100 nm) [10] , integration difficulties with modern complementary metal oxide semiconductor (CMOS) technology [11] , small bandgaps (3-4 eV) [12,13] and environmental issues due to toxic elements like Pb and Ba [14] . Therefore, the development of lead-free FE materials that overcome these barriers is emerging.…”

Section: Introductionmentioning

confidence: 99%

Microstructural evolution and ferroelectricity in HfO2 films

Zhao¹,

Chen²,

Liao³

2022

Microstructures

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Ferroelectric (FE) materials, which typically adopt the perovskite structure with non-centrosymmetry and exhibit spontaneous polarization, are promising for applications in memory, electromechanical and energy storage devices. However, these advanced applications suffer from the intrinsic limitations of perovskite FEs, including poor complementary metal oxide semiconductor (CMOS) compatibility and environmental issues associated with lead. Hafnium oxide (HfO2), with stable bulk centrosymmetric phases, possesses robust ferroelectricity in nanoscale thin films due to the formation of non-centrosymmetric phases. Owing to its high CMOS compatibility and high scalability, HfO2 has attracted significant attention. In the last decade, significant efforts have been made to explore the origin of the ferroelectricity and factors that influence the FE properties in HfO2 films, particularly regarding the role of microstructure, which is vital in clarifying these issues. Although several comprehensive reviews of HfO2 films have been published, there is currently no review focused on the relationship between microstructure and FE properties. This review focuses on the microstructure-property relationships in FE polycrystalline and epitaxial HfO2 films. The crystallographic structures and characterization methods for HfO2 polymorphs are first discussed. For polycrystalline HfO2 films, the microstructure-FE properties relationships, driving force and kinetic pathway of phase transformations under growth parameters or external stimuli are reviewed. For epitaxial films, the lattice matching relations between HfO2 films and substrates and the corresponding impact on the FE properties are discussed. The FE properties between polycrystalline and epitaxial HfO2 films are compared based on their different microstructural characteristics. Finally, a future perspective is given for further investigating FE HfO2 films.

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Optical, electrical, and photoelectric properties of nitrogen‐doped perovskite ferroelectric BaTiO₃ ceramics

Cited by 21 publications

References 33 publications

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance

Microstructural evolution and ferroelectricity in HfO2 films

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Optical, electrical, and photoelectric properties of nitrogen‐doped perovskite ferroelectric BaTiO3 ceramics

Cited by 21 publications

References 33 publications

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr3 based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr3 based on first-principle calculations

Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance

Microstructural evolution and ferroelectricity in HfO2 films

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Optical, electrical, and photoelectric properties of nitrogen‐doped perovskite ferroelectric BaTiO₃ ceramics

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations