Effect of ZnO grain boundaries on non-linearity: first-principles calculations

Yue-Hua, Dai; Zhong, Zhisheng; Gong, Shanshan

doi:10.1088/2053-1591/aac80f

Cited by 5 publications

(2 citation statements)

References 35 publications

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“…The first GB (denoted as Σ1 in CSL) consists of (1010) surfaces, whereas the second structure is Σ7 and comprises (1230) surfaces. These two structures were also identified as stable in the prior literature 28,29 with the lowest GB energy ((1010)Σ1−0.14 J/m 2 and (1230)Σ7−1.27 J/m 2 ). After the identification of stable ZnO GBs, we performed calculations to detect the stable Zn adatom position inside the corresponding GBs needed for the NEB calculations.…”

Section: ■ Results and Discussionmentioning

confidence: 62%

The Mechanism of Zn Diffusion Through ZnO in Secondary Battery: A Combined Theoretical and Experimental Study

et al. 2020

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Zinc (Zn) deposition and dissolution are very important processes during the charge and discharge cycles of rechargeable Zn aqueous batteries (ZBs). During this process, an interfacial ZnO layer is formed on the surface of Zn electrode that can have profound effects on the formation and growth of Zn dendrites and ZB performance and stability. The present work seeks to understand the structure and stability of the ZnO interfacial layer and mechanisms of Zn diffusion through this layer. The density functional theory (DFT) calculations supported by the aberration-corrected scanning transmission electron microscopy (AC-STEM) are employed to understand the ZnO atomic structure and its chemo-mechanical properties. Owing to the polycrystalline nature of the ZnO layer, the Zn diffusion through the two subsystems, namely, ZnO grain and ZnO grain boundary (GB) are studied. The activation energy of Zn diffusion varies significantly depending upon the modeled structure and the number of Zn adatoms. The calculated elastic properties show the decrease of Young’s modulus with an increase of Zn adatoms. Our findings provide insights into developing mitigation strategies toward the suppression of Zn dendrites during electrodeposition.

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Section: ■ Results and Discussionmentioning

confidence: 62%

The Mechanism of Zn Diffusion Through ZnO in Secondary Battery: A Combined Theoretical and Experimental Study

et al. 2020

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“…Figure 2 b shows that the positive charge build-up occurs due to V O + formation during RVS and an eventual SBD due to the CFs connecting the top and bottom electrodes. The initial jump in I–V characteristics during RVS at the voltage range of +6.5 to +7.8 V may be due to the presence of polycrystalline ZnO where the strong filament forms easily due to the grain boundary, which provides oxygen vacancies diffusion much easier [ 25 , 26 ]. At higher RVS, the oxygen vacancy creation was slower, possibly due to the Al 2 O 3 layer and a final soft breakdown, as shown in Figure 2 b.…”

Section: Resultsmentioning

confidence: 99%

Improved Resistive Switching with Low-Power Synaptic Behaviors of ZnO/Al2O3 Bilayer Structure

et al. 2022

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In this work, the resistive switching behavior of bilayer ZnO/Al2O3-based resistive-switching random access memory (RRAM) devices is demonstrated. The polycrystalline nature of the ZnO layer confirms the grain boundary, which helps easy oxygen ion diffusion. Multilevel resistance states were modulated under DC bias by varying the current compliance from 0.1 mA to 0.8 mA, the SET operations where the low resistance state of the memristor device was reduced from 25 kΩ to 2.4 kΩ. The presence of Al2O3 acts as a redox layer and facilitates oxygen vacancy exchange that demonstrates stable gradual conductance change. Stepwise disruption of conductive filaments was monitored depending on the slow DC voltage sweep rate. This is attributed to the atomic scale modulation of oxygen vacancies with four distinct reproducible quantized conductance states, which shows multilevel data storage capability. Moreover, several crucial synaptic properties such as potentiation/depression under identical presynaptic pulses and the spike-rate-dependent plasticity were implemented on ITO/ZnO/Al2O3/TaN memristor. The postsynaptic current change was monitored defining the long-term potentiation by increasing the presynaptic stimulus frequency from 5 Hz to 100 Hz. Moreover, the repetitive pulse voltage stimulation transformed the short-term plasticity to long-term plasticity during spike-number-dependent plasticity.

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Arrangement of polyhedral units for [0001]-symmetrical tilt grain boundaries in zinc oxide

et al. 2021

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Effect of ZnO grain boundaries on non-linearity: first-principles calculations

Cited by 5 publications

References 35 publications

The Mechanism of Zn Diffusion Through ZnO in Secondary Battery: A Combined Theoretical and Experimental Study

The Mechanism of Zn Diffusion Through ZnO in Secondary Battery: A Combined Theoretical and Experimental Study

Improved Resistive Switching with Low-Power Synaptic Behaviors of ZnO/Al2O3 Bilayer Structure

Arrangement of polyhedral units for [0001]-symmetrical tilt grain boundaries in zinc oxide

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