Strain-induced effects in the electronic and optical properties of Na0.5Bi0.5TiO3: An ab-initio study

Behara, Santosh; Priyanga, G. Sudha; Thomas, Tiju

doi:10.1016/j.mtcomm.2020.101348

Cited by 12 publications

(9 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A Tauc plot shows the absorption edge of the sample, and extrapolated values show a band gap of 3.07 eV for the bulk sample, while the exfoliated sample has a relatively higher band gap of 3.91 eV, indicative of a blue shift due to quantum confinement. bismuth titanate is reported to have an indirect band gap of ∼3 eV, while lots of different transitions are also observed in the absorption spectra. − A transition from an indirect to a direct transition is reported in materials undergoing strain and structural changes . Such a probable shift in the transition can also be investigated in detail in view of the obtained optical data.…”

Section: Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Kanneth Sivaraman,

Punathil Raman,

et al. 2023

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Section: Results and Discussionmentioning

confidence: 99%

“…20−22 A transition from an indirect to a direct transition is reported in materials undergoing strain and structural changes. 23 Such a probable shift in the transition can also be investigated in detail in view of the obtained optical data.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Kanneth Sivaraman,

Punathil Raman,

et al. 2023

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

“…The most common self‐defects in complex semiconductors are vacancies and antisite defects between anions and cations (i.e. A ions on B sites) 28 . In the following sections, we have investigated and discussed the influence of self‐defects on the magnetic and dielectric properties of the BNT (110) surface.…”

Section: Resultsmentioning

confidence: 99%

“…A ions on B sites). 28 In the following sections, we have investigated and discussed the influence of self-defects on the magnetic and dielectric BNT induce magnetism and dielectric properties, respectively. 26 In particular, Na-antisite exhibits the p-type, while Bi-antisite exhibits the n-type semiconductor.…”

Section: Resultsmentioning

confidence: 99%

Surface ferromagnetism of complex defects lead‐free ferroelectric Bi_0.5Na_0.5TiO₃ materials

Lam

Thoan

Trung

et al. 2022

Surface & Interface Analysis

View full text Add to dashboard Cite

The complex surface defects induced magnetic properties of lead-free ferroelectric Bi 0.5 Na 0.5 TiO 3 (110) materials system are investigated by using the densityfunctional theory. Various types of surface defects were considered for calculation, including antisite, vacancies and interstitial defects. The calculated results indicated that a perfect Bi 0.5 Na 0.5 TiO 3 (110) surface produced zero magnetic moments. The conduction band was mostly contributed from Bi-6p and Ti-3d levels, where the valence band was built from O-2p. The antisite defects where Na replaced for Bi-site induced nonzero magnetic moments because of unsymmetrical spin O-2p up and O-2p down. While, the observation in nonzero magnetic moment of antisite defects Bi substitute for Na-site were originated from Ti-3d and Na-2s. The Na and Bi vacancies on the surface were tuned to the ferromagnetic because of the unsymmetrical contribution of O-2p, while the Ti and O vacancies were not. The Na and Bi surface interstitials induced the magnetic moments because of the contribution of the difference between Ti-3d and Bi-6p, respectively, while the Ti and O surface interstitials not induced the magnetic moments. We expected that our results could help to control chemical defects in new green multiferroic materials for smart electronic devices.

show abstract

“…Such a high cutoff was found necessary to converge to the phonon dispersion curves. The Brillouin zone was sampled with 6 × 6 × 6 kpoints Monkhorst-Pack meshes for primitive cells of R3c phases of BNT-BZT-xGaN [23][24].…”

Section: Calculation Of Phonon Dispersion Dos and Phonon Group Velocitymentioning

confidence: 99%

Thermoelectric coupling effect in BNT-based pyroelectric ceramics for low-grade temperature driven energy harvesting

Shen

Liu

Zhang

et al. 2023

Preprint

View full text Add to dashboard Cite

Pyroelectric energy harvesting has received increasing attention in recent years due to its ability to convert low-grade waste heat into electricity for sustainable development. However, the low output energy density driven by low-grade temperature limits its practical applications. Here, we report a high-performance hybrid BNT-BZT-xGaN thermal energy harvesting system with environmentally friendly lead-free BNT-BZT pyroelectric matrix and high thermal conductivity GaN as dopant. The theoretical analysis of BNT-BZT and BNT-BZT-xGaN with x = 0.1 wt% suggests that the introduction of GaN facilitates the resonance vibration between Ga and Ti, O atoms, which not only contributes to the enhancement of the lattice heat conduction, but also improves the vibration of TiO6 octahedra, resulting in simultaneous improvement of thermal conductivity and pyroelectric coefficient. Therefore, a thermoelectric coupling enhanced energy harvesting density of 80 µJ cm−3 has been achieved in BNT-BZT-xGaN ceramics with x = 0.1 wt% driven by a temperature gradient of 2 oC, at the optical load resistance of 600 MΩ. This theoretical understanding provides a guidance to establish new principles for designing pyroelectric materials with further improved thermal energy harvesting performance.

show abstract

Strain-induced effects in the electronic and optical properties of Na0.5Bi0.5TiO3: An ab-initio study

Cited by 12 publications

References 58 publications

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Surface ferromagnetism of complex defects lead‐free ferroelectric Bi_0.5Na_0.5TiO₃ materials

Thermoelectric coupling effect in BNT-based pyroelectric ceramics for low-grade temperature driven energy harvesting

Contact Info

Product

Resources

About

Strain-induced effects in the electronic and optical properties of Na0.5Bi0.5TiO3: An ab-initio study

Cited by 12 publications

References 58 publications

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Lead-Free Piezoelectric Energy Harvester Based on 2D Bismuth Titanate

Surface ferromagnetism of complex defects lead‐free ferroelectric Bi0.5Na0.5TiO3 materials

Thermoelectric coupling effect in BNT-based pyroelectric ceramics for low-grade temperature driven energy harvesting

Contact Info

Product

Resources

About

Surface ferromagnetism of complex defects lead‐free ferroelectric Bi_0.5Na_0.5TiO₃ materials