“…12, when performance, cost, ease of preparation and precursors availability are taken into account, PZT still remains the almost perfect all-around piezoelectric material. The exceptional piezoelectric properties of PZT, compared to only moderate piezoelectricity of PbTiO 3 , are attributed to the emergence of a morphotropic phase boundary (MPB) 3,[15][16][17][18] near the Zr:Ti = 52:48 and high mobility of FE domain walls, indicating that the existence of large PJTE-induced structural distortions is a necessary but not sufficient ingredient for attaining colossal property responses.…”
In this project, a computational investigation utilizing density functional theory methods is carried out to elucidate the differences in stereochemical lone-pair activity of Pb 2+ and Sn 2+ A-site ions in epitaxial polar ATiO3 perovskites. The contrasting tendencies for the lead-and tin-based compounds to form different phases -Amm2 for the former vs Cm for the latter -under biaxial tension are connected to the amount of charge concentrated within the lone pair lobes. Specifically, phases are energetically more preferable when as much charge as possible is dissipated out of the lobe, thus lowering the cost of Coulomb repulsions between the lone pair and the surrounding oxygen cage. Although a strong band gap tuning was predicted in (fictitious) SnTiO3 during the tensile P 4mm → Cm phase transformation [see Phys. Rev. B 84, 245126 (2011)], we find the same effect to be considerably weaker in PbTiO3. The insights gained about the electronic-level underpinnings of transitional behavior in such lone-pair active epitaxial ferroelectrics may be used in the design of a new generation of more efficient electromechanical and electrooptical devices.
“…12, when performance, cost, ease of preparation and precursors availability are taken into account, PZT still remains the almost perfect all-around piezoelectric material. The exceptional piezoelectric properties of PZT, compared to only moderate piezoelectricity of PbTiO 3 , are attributed to the emergence of a morphotropic phase boundary (MPB) 3,[15][16][17][18] near the Zr:Ti = 52:48 and high mobility of FE domain walls, indicating that the existence of large PJTE-induced structural distortions is a necessary but not sufficient ingredient for attaining colossal property responses.…”
In this project, a computational investigation utilizing density functional theory methods is carried out to elucidate the differences in stereochemical lone-pair activity of Pb 2+ and Sn 2+ A-site ions in epitaxial polar ATiO3 perovskites. The contrasting tendencies for the lead-and tin-based compounds to form different phases -Amm2 for the former vs Cm for the latter -under biaxial tension are connected to the amount of charge concentrated within the lone pair lobes. Specifically, phases are energetically more preferable when as much charge as possible is dissipated out of the lobe, thus lowering the cost of Coulomb repulsions between the lone pair and the surrounding oxygen cage. Although a strong band gap tuning was predicted in (fictitious) SnTiO3 during the tensile P 4mm → Cm phase transformation [see Phys. Rev. B 84, 245126 (2011)], we find the same effect to be considerably weaker in PbTiO3. The insights gained about the electronic-level underpinnings of transitional behavior in such lone-pair active epitaxial ferroelectrics may be used in the design of a new generation of more efficient electromechanical and electrooptical devices.
“…This corresponds to earlier investigations that have shown similar enhancement in the electrical properties at the MPB. 1 Some investigators have attributed this to the coexistence of the tetragonal and rhombohedral phases 15 or presence of an additional monoclinic Cm phase, 16 while others have shown the existence of nanopolar regions in the MPB region of PZT which could result in enhanced properties. 17,18 The reduction of domain wall energies and the resulting nanometer scale domains has been predicted by Jin et al, who applied the adaptive state theory of martensites to ferroelectrics.…”
“…Lead zirconate titanate, PbZr x Ti 1 − x O 3 (PZT), is probably the most important piezoelectric material for sensors and actuators, owing to its remarkable piezoelectric performance 12,13 . However, the fabrication of PZT thin films 14 and microfibres 15 usually requires high temperatures (~650 °C) to increase the crystallinity 16 , which leads not only to high cost and incompatibility with general fabrication processes but also makes it difficult to integrate with soft materials, even though a transfer technique has been demonstrated recently 17 .…”
Harvesting energy from irregular/random mechanical actions in variable and uncontrollable environments is an effective approach for powering wireless mobile electronics to meet a wide range of applications in our daily life. Piezoelectric nanowires are robust and can be stimulated by tiny physical motions/disturbances over a range of frequencies. Here, we demonstrate the first chemical epitaxial growth of PbZr x Ti 1 − x o 3 (PZT) nanowire arrays at 230 °C and their application as high-output energy converters. The nanogenerators fabricated using a single array of PZT nanowires produce a peak output voltage of ~0.7 V, current density of 4 µA cm − 2 and an average power density of 2.8 mW cm − 3 . The alternating current output of the nanogenerator is rectified, and the harvested energy is stored and later used to light up a commercial laser diode. This work demonstrates the feasibility of using nanogenerators for powering mobile and even personal microelectronics.
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