Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields

Ganser, Richard; Simon, Bongarz,; Alexander, von Mach,; Antunes, Luis Azevedo; Kersch, Alfred

doi:10.1103/physrevapplied.18.054066

Cited by 23 publications

(15 citation statements)

References 47 publications

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“…The appearance of a negative piezoelectric coefficient was confirmed by calculating the variation of P s upon the application of strain of ±1% along the polarisation direction. It was found that P s decreased to 52.41 µC/cm 2 upon applying a tensile strain, and increased to 55.77 µC/cm 2 upon applying a compressive strain, in line with what reported elsewhere [64]. This is confirmed also when the Nb:STO substrate-induced (anisotropic) strain of 3 % along a and 5 % along b (corresponding to d 111 of 3.013 Å) is present, which gives a value of ε 33 of -3.35 C/m 2 .…”

Section: Density Functional Theory Calculationssupporting

confidence: 91%

“…Therefore, the negative sign of d 33 was attributed to the chemical coordination of the active oxygen atoms that are responsible for the appearance of the polar Pca21 phase in o-HfO 2 [51]. In fact, it was recently predicted that the behaviour in o-ZrO 2 is similar to that observed in o-HfO 2 [64]. We note that previous to our calculations and experiments, there has been no experimental reports about the possibility of obtaining a negative longitudinal piezoelectric response in ZrO 2 films.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 96%

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Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Silva

Istrate

Hellenbrand³

et al. 2023

Applied Materials Today

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Section: Density Functional Theory Calculationssupporting

confidence: 91%

Section: Density Functional Theory Calculationsmentioning

confidence: 96%

Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Silva

Istrate

Hellenbrand³

et al. 2023

Applied Materials Today

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“…This shift of peaks reveals an electrical cycling-induced stress change that can be caused by an irreversible t- to o-phase transition. Since the o-phase has a larger unit cell volume than the t-phase, a larger isotropic compressive stress is expected. ,, …”

Section: Resultsmentioning

confidence: 99%

Influence of the Ozone Dose Time during Atomic Layer Deposition on the Ferroelectric and Pyroelectric Properties of 45 nm-Thick ZrO₂ Films

Collins

Holsgrove

et al. 2023

ACS Appl. Electron. Mater.

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Over a decade ago, ferroelectricity was discovered in doped HfO 2 thin films. The HfO 2 -based thin films have attracted much attention due to their remarkable scalability and CMOS compatibility. Other than the HfO 2 -based thin films, the undoped ZrO 2 thin films are understudied despite their commonly reported antiferroelectric behavior. However, being of the same fluorite structure as HfO 2 -based thin films, the undoped ZrO 2 also displayed considerable ferroelectricity as demonstrated in recent studies. In this work, 45 nm-thick polycrystalline undoped ZrO 2 films are synthesized using atomic layer deposition with different ozone dose times. The ZrO 2 films are crystallized after atomic layer deposition at 350 °C without anneals. In general, the longer ozone dose time causes a lower in-plane tensile stress and oxygen vacancy content, which help facilitate an irreversible non-polar tetragonal to polar orthorhombic phase transition with electric-field cycling. However, the lower in-plane tensile stress and oxygen vacancy content also stabilize the monoclinic phase so that a long ozone dose time (>17.5 s) reduces the ferroelectric behavior. After wake-up cycles, the ZrO 2 thin film with an ozone dose time of 17.5 s exhibits a remanent polarization of 6 μC•cm −2 and a pyroelectric coefficient of −35 μC•K −1 •m −2 . Moreover, the wake-up behavior is consistent between the ferroelectric and pyroelectric response. As essential factors in optimizing the growth of fluorite-structure thin films for ferroelectric applications, the in-plane tensile stress and oxygen vacancy content significantly influence the ferroelectric and pyroelectric properties. Additionally, the low thermal budget for processing ferroelectric ZrO 2 thin films is valuable for semiconductor back-end-of-line processes.

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“…The effect of grain boundaries serving as the main source of leakage current should be additionally considered. − In this context, doping has been explored to suppress leakage. Various doping elements, such as trivalent (Y 3+ , La 3+ , and Al 3+ ) and pentavalent (Ta 5+ ) cations, induce stabilized tetragonal and cubic phases with low leakage current, respectively. − However, considering charge compensation, the incorporation of trivalent atoms into the Zr 4+ lattice creates oxygen vacancies or hole carriers. − At the same time, pentavalent atoms induce interstitial oxygens or electrons in the Zr 4+ lattice . Defects and excess charge carriers generated by doping serve as the leakage current sources, , and the leakage current increases with the vertical scaling down of high-k for compensating for the capacitance.…”

Section: Introductionmentioning

confidence: 99%

Conduction Mechanism in Acceptor- or Donor-Doped ZrO₂ Bulk and Thin Films

Kim

Cho

et al. 2023

ACS Appl. Mater. Interfaces

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The leakage current in capacitors in future electronics should be highly suppressed to achieve low power consumption, high reliability, and fast data processing. Although considerable efforts have been directed at reducing the leakage current, fundamental studies on the effects of doping on bulk and thin-film materials have rarely been conducted. Herein, we investigated the effects of doping with acceptor and donor elements on the conduction of bulk and thin-film ZrO 2 and elucidated the underlying charge conduction mechanism. In the case of bulk ZrO 2 , the electrical conductivity was reliably modulated by the type of dopant element, which is highly consistent with defect chemistry theory. However, unlike in the bulk material, in acceptor-and donor-doped thin-film ZrO 2 , the leakage current was suppressed, indicating that the factors determining the electrical property in thin films are different from those in bulk materials.

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Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields

Cited by 23 publications

References 47 publications

Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Influence of the Ozone Dose Time during Atomic Layer Deposition on the Ferroelectric and Pyroelectric Properties of 45 nm-Thick ZrO₂ Films

Conduction Mechanism in Acceptor- or Donor-Doped ZrO₂ Bulk and Thin Films

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Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields

Cited by 23 publications

References 47 publications

Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Ferroelectricity and negative piezoelectric coefficient in orthorhombic phase pure ZrO2 thin films

Influence of the Ozone Dose Time during Atomic Layer Deposition on the Ferroelectric and Pyroelectric Properties of 45 nm-Thick ZrO2 Films

Conduction Mechanism in Acceptor- or Donor-Doped ZrO2 Bulk and Thin Films

Contact Info

Product

Resources

About

Influence of the Ozone Dose Time during Atomic Layer Deposition on the Ferroelectric and Pyroelectric Properties of 45 nm-Thick ZrO₂ Films

Conduction Mechanism in Acceptor- or Donor-Doped ZrO₂ Bulk and Thin Films