Influence of MnO2 on the ferroelectric properties, energy storage efficiency and piezoelectric properties of high-temperature Bi3TaTiO9 ceramics

Rizwan, Muhammad; Qaiser, Muhammad Adnan; ul-ain, Qurrat; Hussain, Ahmad; Ghazanfar, Uzma; Dahshan, A.

doi:10.1039/d4nj00250d

New J. Chem.

2024

DOI: 10.1039/d4nj00250d

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Influence of MnO₂ on the ferroelectric properties, energy storage efficiency and piezoelectric properties of high-temperature Bi₃TaTiO₉ ceramics

Muhammad Rizwan,

Muhammad Adnan Qaiser,

Qurrat ul-ain

et al.

Abstract: The demand for materials with multifunctional qualities has skyrocketed with the quickening pace of designing and engineering smart and effective electronic devices like piezoelectric sensors. Herein, high-temperature piezoelectric bismuth layer-structured...

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2024

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Cited by 3 publications

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Novel, diverse and ultra-high ferroelectric, piezoelectric and dielectric performances of Mn added La2Ti2O7-based ceramics for high-temperature applications

Jabeen,

Hussain,

Rahman

et al. 2024

Solid State Ionics

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Novel, diverse and ultra-high ferroelectric, piezoelectric and dielectric performances of Mn added La2Ti2O7-based ceramics for high-temperature applications

Jabeen,

Hussain,

Rahman

et al. 2024

Solid State Ionics

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A DFT Study on the Structural, Electronic, Optical, and Elastic Properties of BLSFs XTi4Bi4O15 (X = Sr, Ba, Be, Mg) for Solar Energy Applications

Hussain,

Kainat,

Hamza

et al. 2024

Ceramics

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For the first time, a theoretical investigation has been conducted into the structural, electrical, elastic, and optical properties of innovative bismuth-layered structure ferroelectric (BLSF) materials XTi4Bi4O15 (where X = Sr, Ba, Be, and Mg). For all of the calculations, PBE-GGA and the ultra-soft pseudopotential plane wave techniques have been implemented with the DFT-based CASTEP simulation tool. Based on the exchange correlation approximation, the calculations reveal that XTi4Bi4O15 (X = Sr, Ba, Be, and Mg) materials demonstrate direct band-gap semiconductor behavior with an estimated density functional fundamental gap in the range from 1.966 eV to 2.532 eV. The optical properties of these materials exhibit strong absorption and low reflection in the visible range. Moreover, the estimations of the elastic properties of the materials have shown mechanical stability and ductile behavior (due to B/G > 1.75), where G and B denote the shear modulus and the bulk modulus. Based on the above-mentioned highlights, it can be confidently stated that these materials are promising potential candidates for photovoltaic applications and solar cells due to their suitable direct band gap and high absorption coefficient.

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First-Principles Calculations of the Structural, Mechanical, Optical, and Electronic Properties of X2Bi4Ti5O18 (X = Pb, Ba, Ca, and Sr) Bismuth-Layered Materials for Photovoltaic Applications

Hussain,

Kainat,

Jabeen

et al. 2024

Crystals

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For the first time, density functional theory (DFT) calculations have been employed for the measurement of the structural, mechanical, optical, and electrical properties of a bismuth-layered structure ferroelectrics (BLSFs) family member possessing an orthorhombic structure with Cmc21 space group. Based on the exchange–correlation approximation, our calculations show that Pb2Bi4Ti5O18 possesses an indirect band gap, while the materials X2Bi4Ti5O18 (X = Ba, Ca, and Sr) demonstrate direct band gap, where the estimated density functional fundamental band gap values lie between 1.84 to 2.33 eV, which are ideal for photovoltaic applications. The optical performance of these materials has been investigated by tuning the band gaps. The materials demonstrated outstanding optical characteristics, such as high absorption coefficients and low reflection. They exhibited impressive absorption coefficient (α = 105 cm−1) throughout a broad energy range, especially in the visible spectrum (105 cm−1 region). The findings show that the compounds demonstrate lower reflectivity in the visible and UV regions, making them suitable for single-junction photovoltaic cells and optoelectronic applications. The Voigt–Reuss–Hill averaging technique has been employed to derive elastic parameters like bulk modulus (B), Young’s modulus, shear modulus (G), the Pugh ratio (B/G) and the Frantesvich ratio (G/B) at 0.1 GPa. The mechanical stability of the compounds was analyzed using the Born stability criteria. Pugh’s ratio and Frantesvich’s ratio show that all the compounds are ductile, making them ideal for flexible optical applications.

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Influence of MnO₂ on the ferroelectric properties, energy storage efficiency and piezoelectric properties of high-temperature Bi₃TaTiO₉ ceramics

Abstract: The demand for materials with multifunctional qualities has skyrocketed with the quickening pace of designing and engineering smart and effective electronic devices like piezoelectric sensors. Herein, high-temperature piezoelectric bismuth layer-structured...

Cited by 3 publications

References 43 publications

Novel, diverse and ultra-high ferroelectric, piezoelectric and dielectric performances of Mn added La2Ti2O7-based ceramics for high-temperature applications

Novel, diverse and ultra-high ferroelectric, piezoelectric and dielectric performances of Mn added La2Ti2O7-based ceramics for high-temperature applications

A DFT Study on the Structural, Electronic, Optical, and Elastic Properties of BLSFs XTi4Bi4O15 (X = Sr, Ba, Be, Mg) for Solar Energy Applications

First-Principles Calculations of the Structural, Mechanical, Optical, and Electronic Properties of X2Bi4Ti5O18 (X = Pb, Ba, Ca, and Sr) Bismuth-Layered Materials for Photovoltaic Applications

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